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Coordinate File Description (mmCIF Format)

General Information

• A mmCIF format file should begin with a set of tokens (including a data block token) containing the space group and unit cell parameters and continue with the atomic coordinates and corresponding tokens as shown below. For descriptions and examples of specific tokens please refer to the mmCIF dictionary.
• In the RCSB convention, id's (e.g. diffrn_id, crystal_id, or entity_id) are entered as integers (1-n).
• Data item names are case sensitive (temporary restriction).
• Do not include categories database, database2, or entry in files sent to the validation server (temporary restriction).
• The minimum data items required for RCSB validation and deposition software are indicated below.

EXAMPLE

data_PDR025
_symmetry.space_group_name_H-M   'C 2 2 21'
_cell.length_a    137.290  
_cell.length_b    153.100
_cell.length_c     76.200  
_cell.angle_alpha   90.00  
_cell.angle_beta    90.00  
_cell.angle_gamma   90.00 
#
loop_
_atom_site.id  
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id  
_atom_site.label_seq_id  
_atom_site.Cartn_x 
_atom_site.Cartn_y
_atom_site.Cartn_z  
1      O5*   ?   G     A   1     -3.897   61.994   -24.841  
2      C5*   ?   G     A   1     -5.016   62.932   -24.760
3      C4*   ?   G     A   1     -4.695   64.310   -25.301
4      O4*   ?   G     A   1     -4.459   65.240   -24.222  
5      C3*   ?   G     A   1     -3.413   64.316   -26.115  
6      O3*   ?   G     A   1     -3.497   65.336   -27.093  
7      C2*   ?   G     A   1     -2.354   64.634   -25.084  
8      C1*   ?   G     A   1     -3.091   65.629   -24.212  
9      N9    ?   G     A   1     -2.631   65.588   -22.836  
10     C8    ?   G     A   1     -2.125   64.484   -22.203  
11     N7    ?   G     A   1     -1.781   64.713   -20.965  
12     C5    ?   G     A   1     -2.077   66.050   -20.769  

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