[sharp-discuss] space group problem

Claus Flensburg claus at globalphasing.com
Tue Oct 12 13:20:37 BST 2004


Dear Julian,

    in case you want to use anisotropic scaling in SHARP you need to
use the standard setting: P 1 2 1.

With best wishes,

ClAuS

On Tue, Oct 12, 2004 at 11:15:24AM +1000, Julian Adams wrote:
> Dear sharp list
> 
> 
> I am running sharp 2.0.1/sushi 3.0.15 on a redhat linux i386 machine
> with ccp4 version 5.0.2
> 
> when I submit a MIR(AS) job starting with a native set in MTZ and three
> derivatives (Hg, U & W) in SCA format, the job quits at the data
> collection stage with a space group error
> 
> The data is in space group P 1 1 2 (1003) which is found in the
> /xray/progs/ccp4-5.0/lib/data/syminfo.lib library.
> 
> Sharp itself has run truncate on the .sca files so I don't see the
> source of the error.
> 
> 
> below are the log files
> 
> Many thanks
> 
> Julian Adams
> 
> 
> 
> Collecting all data
> (start: Tue Oct 12 10:45:31 EST 2004)
> 
>  Copyright (C) 1999-2002 Clemens Vonrhein and the
>                          Buster Development Group.
> 
>                All rights reserved.
> 
>     Use of this program implies acceptance of conditions
>     given in the SHARP licence agreement.
> 
>     (please reload this document from time to time!)
> 
> 1. native dataset (nat)
>    1.1 collecting data
> (explanation)    (details)
> 
>  NOTE    : resolution limits = 13.40 2.30 Ã?
> 
> 2. derivative 1 (der1)
>    2.1 analysing anomalous differences
> (explanation)    (details)
> /home/sharp/sharp/bin/sharp/autoSHARP/collect.sh: line 195: 4366 Done
> prepcards "mode batch" "read $$.AnalyseMtzDano.mtz MTZ" "select all"
> "calc col tmp = col $4 abs" "absent col tmp if col tmp = 0" "absent col
> $2 if col $3 <= 0" "absent col $3 if col $3 <= 0" "absent col $3 if col
> $2 <= 0" "absent col $2 if col $2 <= 0" "select centro" "absent col $4
> if col $5 <= 0" "absent col $5 if col $5 <= 0" "select all" "absent col
> $4 if col $5 <= 0" "absent col $5 if col $5 <= 0" "calc col Qratio = col
> tmp col $2 /" "delete col tmp" "write $autoSHARP_AnalyseMtzDano_mtz MTZ
> column $2 $3 $4 $5 $autoSHARP_AnalyseMtzDano_isym Qratio" "stop" 4369
> Aborted | $CBIN/sftools >$aSid_log 2>&1
> 
>  ERROR   : (see    AnalyseMtzDano_der1.log)
> 
> AnalyseMtzDano_der1.log
> 
> OPTIONS ARE:
> 
>     ABSENT      MODE      CALC  CHECKHKL  COMPLETE    CORREL
>     DELETE    EXPAND       FFT    FOURPT    HLCONV       I2F
>       LIST       MAP    MAP2SF     MAPIN  MAPLIMIT    MAPOUT
>    MAPSTAT     MERGE   OPTION1   PHASHFT      PLOT     PURGE
>       READ    REDUCE   REINDEX     RFREE    SELECT       SET
>       SORT      STOP    WINDOW     WRITE
> 
> >> give your option (or hit <return> to list options)
> 
> selected: MODE    
> 
> 
>   SFTOOLS is now in BATCH mode
> 
> >> give your option (or hit <return> to list options)
> 
> selected: READ    
> 
> 
> 
>  OPENED INPUT MTZ FILE 
>  Logical Name: 3371.AnalyseMtzDano.mtz   Filename:
> 3371.AnalyseMtzDano.mtz 
> 
> 
> Reading file :
> 3371.AnalyseMtzDano.mtz                                          
> With format  : MTZ
> 
> Environment variable SYMINFO not set ... guessing location of symmetry
> file. 
>  SYMINFO file set to /xray/progs/ccp4-5.0/lib/data/syminfo.lib 
>   WARNING: illegal spacegroup identifier
> 
>   1003  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   CA  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   CACC  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   ABC  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   ABC  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   ABC  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   ABC  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   ABC  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   CC  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   ABC  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   ABC  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   CA  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   ABC  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   ABC  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   CACC  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   C  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   RIC  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212          93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
>   WARNING: illegal spacegroup identifier
> 
>   P  not recognized
> 
>   Use one of the following names or numbers
> 
>   If you use a non standard setting then you are
>   advised to transform your indices (and coordinates)
>   to the standard setting. Use option REINDEX in
>   SFTOOLS and whatever is available for your PDB
>   Alternatively you can add your non-standard setting
>   to subroutine GETSYM. The source code header
>   explains how to do this.
> 
>     1 P1               3 P2              -3 P112             4 P21       
>    -4 P1121            5 C2              -5 A112            16 P222      
>    17 P2221           18 P21212          19 P212121         20 C2221     
>    21 C222            22 F222            23 I222            24 I212121   
>    75 P4              76 P41             77 P42             78 P43       
>    79 I4              80 I41             89 P422            90 P4212     
>    91 P4122           92 P41212       fmt: end of file
> apparent state: unit 5 (unnamed)
> last format: (a10)
> lately reading sequential formatted external IO
>    93 P4222           94 P42212    
>    95 P4322           96 P43212          97 I422            98 I4122     
>   143 P3             144 P31            145 P32            146 R3        
>  -146 R3R            149 P312           150 P321           151 P3112     
>   152 P3121          153 P3212          154 P3221          155 R32       
>  -155 R32R           168 P6             169 P61            170 P65       
>   171 P62            172 P64            173 P63            177 P622      
>   178 P6122          179 P6522          180 P6222          181 P6422     
>   182 P6322          195 P23            196 F23            197 I23       
>   198 P213           199 I213           207 P432           208 P4232     
>   209 F432           210 F4132          211 I432           212 P4332     
>   213 P4132          214 I4132     
> 
>   Now give your space group name/number or hit
>   <return> to keep the old information
> 
> 
> 
> 
> 
> 
> -- 
> Julian J. Adams Ph.D.
> Research Scientist
> Biota Structural Biology Laboratory
> St. Vincent's Institute 
> 9 Princes St.
> Fitzroy, Victoria, 3065
> AUSTRALIA
> 
> Tel. 61-3-9288 2480, Fax. 61-3-9416 2676
> 
> _______________________________________________
> sharp-discuss mailing list
> sharp-discuss at www.globalphasing.com
> http://www.globalphasing.com/mailman/listinfo/sharp-discuss



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