Optimised PDB entry 1s9i



Structure
SpacegroupP 61 2 2
Cell dimensionsa: 161.888 Åb: 161.888 Åc: 122.986 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution3.20 Å

Experimental data
ReflectionsAll: 15951Test set: 802 (5.0%)
Resolution range14.41 Å3.20 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.29000.27360.19460.1893
R-free0.36400.33950.25080.2419
σR-free 0.01200.00890.0085
Z(R-free) -0.93-1.94-1.73

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-2.008-1.392-1.385
2nd generation packing quality1-2.522-1.286-1.233
Ramachandran plot appearance1-4.743-3.285-3.153
Chi-1/Chi-2 rotamer normality1-9.473-6.806-5.356
Backbone conformation1-1.503-1.420-1.589
Bond length RMS Z-score20.3350.5730.561
Bond angle RMS Z-score20.6000.8870.888
Total number of bumps3584443
Unsatisfied H-bond donors/acceptors3686554
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 residues105
Significantly deteriorated residues1
Changes of all residuesPlot

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