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Putting a structure factor file into mmCIF

Structure factor files must be in mmCIF format to generate reports from the ADIT Validation Server. Structure factor files in binary or X-PLOR/CNS format are currently not supported.

An mmCIF formatted structure factor file should begin with a set of tokens (including a data block token) and continue with the structure factors, sigma values, and test flags with no additional incorporated text. The tokens _refln.wavelength_id and _refln.crystal_id, entered as integers, are not strictly necessary for validation but are required in the current mmCIF dictionary. For descriptions and examples of specific tokens please refer to the mmCIF dictionary.

Data may be provided as either intensities or structure factors. For structure factors, the tokens would include _refln.F_meas_au _refln.F_meas_sigma_au. For intensities the tokens would include _refln.I_meas_au and _refln.I_meas_sigma_au.

Do not include additional categories.

Spacing in the data is not important, as long as adjacent items do not run together.

Large files should be compressed (.Z extension) prior to loading them into ADIT.

The minimum data items required for RCSB validation and deposition software are indicated in the example below:

data_rsf
#
loop_
_refln.wavelength_id     
_refln.crystal_id     
_refln.index_h     
_refln.index_k     
_refln.index_l     
_refln.F_meas_au     
_refln.F_meas_sigma_au     
_refln.status
 1 1      0   0   4      61.23        0.30    0
 1 1      0   0   8      19.45        0.42    0
 1 1      0   0  12       9.22        1.12    1
 1 1      1   0   1      61.59        0.09    0
 1 1      1   0   2      37.08        0.12    0
 1 1      1   0   3      19.39        0.10    0
 1 1      1   0   4      17.19        0.11    1
 1 1      1   0   5      19.38        0.17    0

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