Optimised PDB entry 4i9q



Warnings!

Structure
SpacegroupP 1 21 1
Cell dimensionsa: 73.781 Åb: 119.412 Åc: 146.016 Å
α: 90.00°β: 90.26°γ: 90.00°
Resolution2.30 Å

Experimental data
ReflectionsAll: 110601Test set: 5526 (5.0%)
Resolution range38.40 Å2.30 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.25200.26290.24380.2465
R-free0.28700.29700.28400.2833
σR-free 0.00400.00380.0038
Z(R-free) 10.457.959.05

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.626-0.629-0.565
2nd generation packing quality1-1.449-1.299-1.170
Ramachandran plot appearance1-2.280-2.009-1.802
Chi-1/Chi-2 rotamer normality1-1.732-3.495-3.149
Backbone conformation1-0.594-0.779-0.696
Bond length RMS Z-score20.2270.7640.628
Bond angle RMS Z-score20.4530.8900.801
Total number of bumps317410793
Unsatisfied H-bond donors/acceptors3115106105
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 residues83
Significantly deteriorated residues3
Changes of all residuesPlot

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