Optimised PDB entry 3q6r



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 65.280 Åb: 79.024 Åc: 69.703 Å
α: 90.00°β: 99.87°γ: 90.00°
Resolution1.40 Å

Experimental data
ReflectionsAll: 136322Test set: 6920 (5.1%)
Resolution range26.68 Å1.40 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.16500.15760.12480.1330
R-free0.17800.17160.15630.1643
σR-free 0.00210.00190.0020
Z(R-free) 21.438.009.25

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.119-1.130-1.147
2nd generation packing quality1-1.663-1.721-1.414
Ramachandran plot appearance1-0.103-0.063-0.040
Chi-1/Chi-2 rotamer normality10.5280.4050.512
Backbone conformation11.1191.1371.170
Bond length RMS Z-score20.2830.6940.715
Bond angle RMS Z-score20.5320.8000.803
Total number of bumps3474528
Unsatisfied H-bond donors/acceptors3333330
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 residues486
Significantly deteriorated residues1
Changes of all residuesPlot

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