PDB entry 4k4q



Structure
SpacegroupI 41 2 2
Cell dimensionsa: 97.818 Åb: 97.818 Åc: 98.777 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.80 Å

Experimental data
ReflectionsAll: 22287Test set: 1139 (5.1%)
Resolution range34.58 Å1.80 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.19500.19370.17860.1759
R-free0.23000.22660.21370.2099
σR-free 0.00670.00630.0062
R-free Z-score 0.27-0.49-0.40

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.334-0.270-0.191
2nd generation packing quality10.6330.6541.052
Ramachandran plot appearance1-1.093-1.086-1.006
Chi-1/Chi-2 rotamer normality10.181-0.0750.197
Backbone conformation11.0971.0041.113
Bond length RMS Z-score20.3560.8160.801
Bond angle RMS Z-score20.6130.9300.866
Total number of bumps391415
Unsatisfied H-bond donors/acceptors3181617
Full WHAT_CHECK reportsLink LinkLink

1 Higher is better
2 Should be lower than 1.000
3 Fewer is better

Electron density map validation
Real-space correlation coefficientReal-space R-factor
Significantly improved residues3410
Significantly deteriorated residues02
Changes of all residuesPlot Plot

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