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
R0.23400.22910.20310.1983
R-free0.26800.26250.23510.2327
σR-free 0.00390.00350.0034
Z(R-free) 4.233.512.59

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.1250.1420.187
2nd generation packing quality1-1.074-0.937-0.551
Ramachandran plot appearance1-0.8370.2390.323
Chi-1/Chi-2 rotamer normality1-3.245-2.643-1.940
Backbone conformation10.3080.4860.514
Bond length RMS Z-score20.4040.6250.611
Bond angle RMS Z-score20.7010.8170.803
Total number of bumps31404440
Unsatisfied H-bond donors/acceptors3535549
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 residues292
Significantly deteriorated residues4
Changes of all residuesPlot

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