[sharp-discuss] space group problem - CCP4 5.0.2 vs 4.2.2
Clemens Vonrhein
vonrhein at globalphasing.com
Tue Oct 12 08:50:26 BST 2004
Dear Julian,
I'm currently (as we speak) in the middle of final testing of CCP4
5.0.2 with SHARP/autoSHARP (due to the new CCP4 library all CCP4
programs and the library itself behave slightly different). The
SHARP/autoSHARP version you are running still requires a CCP4 before
5.0.X (preferably 4.2.2).
If you don't have CCP4 4.2.2 available any more (I tend to keep at
least the previous stable version for any crystallographic program
around), you could try using my installation script at
http://www.globalphasing.com/people/vonrhein/ccp4/index.html
Although this is intended for installing CCP4 5.0.2 (with some
patches), it should be possible to use it also for CCP4 4.2.2. Just
run
% ./ccp4_cv.sh -v 4.2.2
Once you have a CCP4 4.2.2 installation, please change the CCP4 setup
of your SHARP/autoSHARP installation (for each machine that you
configured as MASTER ... if you are using several machines at all):
% cd /where/ever/sharp
% source ./setup.csh
% adm/bin/ccp4-setup
Hope that helps.
Cheers
Clemens
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
>
--
***************************************************************
* Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com
*
* Global Phasing Ltd.
* Sheraton House, Castle Park
* Cambridge CB3 0AX, UK
*--------------------------------------------------------------
* BUSTER Development Group (http://www.globalphasing.com)
***************************************************************
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/pgp-signature
Size: 189 bytes
Desc: not available
Url : http://www.globalphasing.com/pipermail/sharp-discuss/attachments/20041012/ee92fdbc/attachment-0001.pgp
More information about the sharp-discuss
mailing list