REMARK
290
REMARK 290 CRYSTALLOGRAPHIC
SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21
1
REMARK
290
REMARK 290 SYMOP
SYMMETRY
REMARK 290 NNNMMM
OPERATOR
REMARK 290 1555
X,Y,Z
REMARK 290 2555
-X,Y+1/2,-Z
REMARK
290
REMARK 290 WHERE NNN -> OPERATOR
NUMBER
REMARK 290 MMM -> TRANSLATION
VECTOR
REMARK
290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE
ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE
CRYSTALLOGRAPHICALLY
REMARK 290 RELATED
MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000
0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000
0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000
0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000
0.00000
REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000
9.32500
REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000
0.00000
REMARK
290
REMARK 290 REMARK:
NULL
..
REMARK
350
...
REMARK
500
...
CRYST1 40.960 18.650 22.520 90.00 90.77 90.00 P 1 21 1
2
ORIGX1 1.000000 0.000000 0.000000
0.00000
ORIGX2 0.000000 1.000000 0.000000
0.00000
ORIGX3 0.000000 0.000000 1.000000
0.00000
SCALE1 0.024414 0.000000 0.000328
0.00000
SCALE2 0.000000 0.053619 0.000000
0.00000
SCALE3 0.000000 0.000000 0.044409
0.00000
On Thu, Nov 27, 2014 at 11:25 AM, Hans Horn <[email protected]> wrote:
> Thx Bob!
>
> Where should these remarks go in the PDB file?
>
> H.
>
>
> On 11/27/2014 9:20 AM, Robert Hanson wrote:
>
> You are missing the symmetry records. Jmol does not process raw space
> group names because of all the possible settings.
>
> REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000
> 0.00000
> REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000
> 0.00000
> REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000
> 0.00000
> REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000
> 0.00000
> REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000
> 9.32500
> REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000
>
>
>
> On Thu, Nov 27, 2014 at 10:46 AM, Hans Horn <[email protected]> wrote:
>
>> Folks,
>>
>> I have the following pdb file for an MgCl2 crystal:
>>
>> HEADER 09-NOV-11
>> TITLE Structure 1
>> REVDAT 1 09-NOV-11 0
>> REMARK 4
>> REMARK 4 COMPLIES WITH FORMAT V. 2.1, 25-OCT-1996
>> HET UNK A 1 2
>> FORMUL 1 UNK Mg3 Cl6
>> CRYST1 3.596 3.596 17.590 90.00 90.00 120.00 R -3 m -1
>> ORIGX1 1.000000 0.000000 0.000000 0.00000
>> ORIGX2 0.000000 1.000000 0.000000 0.00000
>> ORIGX3 0.000000 0.000000 1.000000 0.00000
>> SCALE1 0.278087 0.160553 -0.000000 0.00000
>> SCALE2 0.000000 0.321107 -0.000000 0.00000
>> SCALE3 0.000000 0.000000 0.056850 0.00000
>> HETATM 1 Mg1 UNK 1 0.000 0.000 0.000 1.00
>> 0.00 Mg2+
>> HETATM 2 Cl1 UNK 2 0.000 0.000 4.535 1.00
>> 0.00 Cl1-
>> END
>>
>> which claim to have space group 'R -3 m'.
>>
>> When I load it into jmol,
>> e.g. via load <pdb name> {1 1 1} packed
>>
>> jmol insists that we have 'P 1 [P 1] #1' instead of 'R -3 m' symmetry.
>>
>> Somehow the CRYST1 record seems to be parsed incorrectly.
>> For all I can tell the pdb file is formatted correctly.
>>
>> Thx.,
>> Hans
>>
>>
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>>
>
>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> Chair, Department of Chemistry
> St. Olaf College
> Northfield, MN
> http://www.stolaf.edu/people/hansonr
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
>
>
> ------------------------------------------------------------------------------
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>
>
> _______________________________________________
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> [email protected]https://lists.sourceforge.net/lists/listinfo/jmol-users
>
>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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