Optimised PDB entry 4ah2



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 57.644 Åb: 65.616 Åc: 131.331 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.36 Å

Experimental data
ReflectionsAll: 21133Test set: 1057 (5.0%)
Resolution range32.83 Å2.36 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19140.19490.18080.1804
R-free0.24020.23770.23320.2351
σR-free 0.00730.00720.0072
Z(R-free) 2.440.540.19

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.2420.1640.045
2nd generation packing quality1-0.818-0.854-0.788
Ramachandran plot appearance1-0.120-0.280-0.197
Chi-1/Chi-2 rotamer normality1-3.070-2.546-2.575
Backbone conformation10.8160.6670.682
Bond length RMS Z-score20.3790.6240.623
Bond angle RMS Z-score20.5580.7980.801
Total number of bumps3321511
Unsatisfied H-bond donors/acceptors312910
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 residues5
Significantly deteriorated residues0
Changes of all residuesPlot

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