PDB entry 4k31



Structure
SpacegroupP 31
Cell dimensionsa: 32.790 Åb: 32.790 Åc: 107.400 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution1.42 Å

Experimental data
ReflectionsAll: 23280Test set: 1190 (5.1%)
Resolution range27.45 Å1.42 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.22600.22380.18390.1795
R-free0.26400.25800.22250.2118
σR-free 0.00750.00640.0061
R-free Z-score -0.23-1.86-1.03

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1NANANA
2nd generation packing quality1NANANA
Ramachandran plot appearance1NANANA
Chi-1/Chi-2 rotamer normality1NANANA
Backbone conformation1NANANA
Bond length RMS Z-score20.7830.6690.606
Bond angle RMS Z-score21.1391.0170.979
Total number of bumps3473734
Unsatisfied H-bond donors/acceptors3000
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 residues124156
Significantly deteriorated residues00
Changes of all residuesPlot Plot

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