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
R0.16500.15760.12520.1293
R-free0.17800.17170.15570.1612
σR-free 0.00210.00190.0019
Z(R-free) 21.388.588.68

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.118-1.130-1.161
2nd generation packing quality1-1.826-1.789-1.594
Ramachandran plot appearance1-0.358-0.245-0.275
Chi-1/Chi-2 rotamer normality10.4580.5550.594
Backbone conformation10.3570.4540.420
Bond length RMS Z-score20.2830.6450.652
Bond angle RMS Z-score20.5320.7730.769
Total number of bumps3251819
Unsatisfied H-bond donors/acceptors3595247
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 residues592
Significantly deteriorated residues1
Changes of all residuesPlot

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