Optimised 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 re-refinementAfter re-refinement and rebuilding
R0.22600.22170.21190.2079
R-free0.26400.25440.24500.2367
σR-free 0.00740.00710.0069
Z(R-free) -0.07-0.340.20

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1NANANA
2nd generation packing quality1NANANA
Ramachandran plot appearance1NANANA
Chi-1/Chi-2 rotamer normality1NANANA
Backbone conformation1NANANA
Bond length RMS Z-score20.7830.5910.564
Bond angle RMS Z-score21.1390.9530.942
Total number of bumps3422423
Unsatisfied H-bond donors/acceptors3000
LinkLinkLink

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


Density map fit (real-space correlation coefficient)
Significantly improved residues21
Significantly deteriorated residues0
Changes of all residuesPlot

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