Optimised PDB entry 1ps9



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 65.601 Åb: 109.227 Åc: 110.304 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.20 Å

Experimental data
ReflectionsAll: 73047Test set: 3556 (4.9%)
Resolution range27.66 Å2.19 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.20300.22900.18220.1762
R-free0.24300.26230.22030.2124
σR-free 0.00600.00500.0049
Z(R-free) 5.382.822.92

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.696-0.548-0.511
2nd generation packing quality1-2.062-1.763-1.533
Ramachandran plot appearance1-2.758-1.294-1.208
Chi-1/Chi-2 rotamer normality1-2.392-2.190-1.820
Backbone conformation1-1.018-1.125-1.073
Bond length RMS Z-score20.2790.4690.474
Bond angle RMS Z-score20.6190.7490.737
Total number of bumps3913726
Unsatisfied H-bond donors/acceptors3805857
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 residues345
Significantly deteriorated residues3
Changes of all residuesPlot

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