Hi I'm trying to extract the parameter related to quality control of PDB file from X-ray crystallography .
parameters such as R, R-free value are available in header file of PDB but I couldn't find
real space r-value and real space correlation coefficient.
Is there any other place that I can find these information or
any other public tool to calculate these parameter?
Thanks
These values are available in wwPDB validation reports (e.g., https://files.rcsb.org/pub/pdb/validation_reports/dt/1dtj/1dtj_validation.cif.gz), a snippet is given below.
loop_
_pdbx_vrpt_model_instance_density.ordinal
_pdbx_vrpt_model_instance_density.instance_id
_pdbx_vrpt_model_instance_density.natoms_eds
_pdbx_vrpt_model_instance_density.RSRCC
_pdbx_vrpt_model_instance_density.RSR
_pdbx_vrpt_model_instance_density.RSRZ
1 1 8 0.873 0.146 0.431
2 2 5 0.911 0.081 -1.108
3 3 9 0.941 0.095 -0.832
4 4 8 0.978 0.089 -0.796
5 5 7 0.972 0.112 -0.236
...
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