Optimised PDB entry 3s5l



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 94.200 Åb: 119.700 Åc: 137.400 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.10 Å

Experimental data
ReflectionsAll: 91149Test set: 4566 (5.0%)
Resolution range47.41 Å2.10 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.23400.22870.20310.1986
R-free0.26800.26110.23420.2329
σR-free 0.00390.00350.0034
Z(R-free) 4.493.772.65

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.2480.2980.329
2nd generation packing quality1-1.074-0.893-0.487
Ramachandran plot appearance1-0.5940.5210.668
Chi-1/Chi-2 rotamer normality1-3.246-2.753-2.086
Backbone conformation10.8050.9161.002
Bond length RMS Z-score20.4040.6240.612
Bond angle RMS Z-score20.7010.8170.803
Total number of bumps31405843
Unsatisfied H-bond donors/acceptors3535454
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 residues290
Significantly deteriorated residues4
Changes of all residuesPlot

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