Structure Factor File Description (mmCIF Format)
General Information: mmCIF
-
A mmCIF formated structure factor file file should begin with a set of
tokens (including a data block token) and continue with the structure factors
and sigma values.
For descriptions and examples of specific tokens please
refer to the mmCIF dictionary.
- In the RCSB convention id's (e.g. crystal_id,
wavelength_id,
or entity_id) are entered as integers (1-n).
- The minimum data items required for RCSB validation and deposition
software are indicated below (_refln.wavelength_id,
_refln.crystal_id, and
_refln.scale_group_code are not necessary for validation but are required
in the current mmCIF dictionary).
- Data may be provided as either intensities or structure factors. For
intensities the tokens would include _refln.I_meas_au
and _refln.I_meas_sigma_au
rather than _refln.F_meas_au and _refln.F_meas_sigma_au.
- 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).
EXAMPLE
data_MYDATA
loop_
_refln.wavelength_id
_refln.crystal_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.F_meas_au
_refln.F_meas_sigma_au
1 ? ? 0 0 4 61.23 0.30
1 ? ? 0 0 8 19.45 0.42
1 ? ? 0 0 12 9.22 1.12
1 ? ? 1 0 1 61.59 0.09
1 ? ? 1 0 2 37.08 0.12
1 ? ? 1 0 3 19.39 0.10
1 ? ? 1 0 4 17.19 0.11
1 ? ? 1 0 5 19.38 0.17
1 ? ? 1 0 6 7.54 0.32
1 ? ? 1 0 7 21.64 0.20
1 ? ? 1 0 8 12.40 0.23
1 ? ? 1 0 9 23.88 0.21
1 ? ? 1 0 10 4.36 0.79
1 ? ? 1 0 11 7.64 0.48