Optimised PDB entry 3rkq



Structure
SpacegroupP 65
Cell dimensionsa: 71.450 Åb: 71.450 Åc: 94.330 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution1.70 Å

Experimental data
ReflectionsAll: 29744Test set: 1266 (4.3%)
Resolution range30.94 Å1.70 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.21100.27130.27130.2290
R-free0.25700.30460.30460.2622
σR-free 0.0086NA0.0074
Z(R-free) 1.19NA0.47

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.967-0.968-0.719
2nd generation packing quality1-0.010-0.0070.828
Ramachandran plot appearance10.9850.9743.075
Chi-1/Chi-2 rotamer normality1-0.600-0.6001.803
Backbone conformation10.1490.1490.163
Bond length RMS Z-score20.3680.3690.653
Bond angle RMS Z-score20.6230.6230.962
Total number of bumps3454531
Unsatisfied H-bond donors/acceptors3564
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 residues77
Significantly deteriorated residues0
Changes of all residuesPlot

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