Optimised PDB entry 4khq



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 80.659 Åb: 119.360 Åc: 128.070 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.19 Å

Experimental data
ReflectionsAll: 64183Test set: 3204 (5.0%)
Resolution range46.24 Å2.19 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.17900.18830.17860.1806
R-free0.21200.21720.21450.2160
σR-free 0.00380.00380.0038
Z(R-free) 5.843.293.58

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.389-0.440-0.252
2nd generation packing quality1-1.227-1.108-0.745
Ramachandran plot appearance1-0.554-0.727-0.730
Chi-1/Chi-2 rotamer normality1-0.536-1.204-1.905
Backbone conformation1-0.343-0.530-0.529
Bond length RMS Z-score20.2380.5740.582
Bond angle RMS Z-score20.4800.7500.760
Total number of bumps3463632
Unsatisfied H-bond donors/acceptors3433829
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 residues72
Significantly deteriorated residues5
Changes of all residuesPlot

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