Optimised PDB entry 3qxa



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 65.296 Åb: 95.887 Åc: 151.573 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.71 Å

Experimental data
ReflectionsAll: 26213Test set: 1246 (4.8%)
Resolution range37.45 Å2.71 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19300.20150.20150.2048
R-free0.23500.23820.23820.2449
σR-free 0.0067NA0.0069
Z(R-free) -0.45NA-0.86

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.042-0.4470.165
2nd generation packing quality1-0.919-1.468-0.650
Ramachandran plot appearance1-1.203-1.2040.392
Chi-1/Chi-2 rotamer normality1-1.670-1.280-2.172
Backbone conformation10.6720.4900.812
Bond length RMS Z-score20.1610.1590.624
Bond angle RMS Z-score20.4230.4230.802
Total number of bumps3786435
Unsatisfied H-bond donors/acceptors3393640
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 residues22
Significantly deteriorated residues7
Changes of all residuesPlot

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