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Phenix: Difference between revisions
→phenix.model_vs_data - statistics
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=== [http://www.phenix-online.org/documentation/xmanip.htm phenix.xmanip] - structure factor file manipulations === | === [http://www.phenix-online.org/documentation/xmanip.htm phenix.xmanip] - structure factor file manipulations === | ||
=== phenix.model_vs_data - statistics === | === [http://www.phenix-online.org/documentation/model_vs_data.htm phenix.model_vs_data] - statistics === | ||
Just use "phenix.model_vs_data model.pdb data.hkl" where data.hkl is a reflection file in most of known formats. phenix.model_vs_data can output the map defined as: | |||
[p][m]Fo+[q][D]Fc[kick][filled]. | [p][m]Fo+[q][D]Fc[kick][filled]. | ||
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will list (among other things) map CC for all atoms or per residue. | will list (among other things) map CC for all atoms or per residue. | ||
PDB deposition: phenix.model_vs_data model.pdb data.mtz will give B-factor statistics. Look for lines like this in the output: | |||
ADP (min,max,mean): | |||
all (136 atoms): 4.4 97.6 25.3 | |||
side chains (48 atoms): 4.9 96.8 21.0 | |||
main chains (64 atoms): 4.4 97.6 28.3 | |||
macromolecule (112 atoms): 4.4 97.6 25.2 | |||
ligands (1 atoms): 6.6 6.6 6.6 | |||
solvent (23 atoms): 8.8 44.1 26.8 | |||
mean bonded (Bi-Bj) : 27.91 | |||
number_of_anisotropic : 0 | |||
number_of_non_positive_definite : 0 | |||
=== phenix.real_space_correlation - statistics === | === phenix.real_space_correlation - statistics === | ||