[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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