[sharp-discuss] space group problem
Julian Adams
jadams at svi.edu.au
Tue Oct 12 02:15:24 BST 2004
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
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