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