Optimised PDB entry 1jws



Structure
SpacegroupH 3
Cell dimensionsa: 170.395 Åb: 170.395 Åc: 120.812 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution2.60 Å

Experimental data
ReflectionsAll: 37709Test set: 1896 (5.0%)
Resolution range19.92 Å2.60 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19500.21750.17980.1769
R-free0.23200.24430.21170.2095
σR-free 0.00560.00490.0048
Z(R-free) 5.913.593.35

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.252-0.162-0.102
2nd generation packing quality1-1.669-1.283-1.151
Ramachandran plot appearance1-2.801-0.905-0.770
Chi-1/Chi-2 rotamer normality1-4.127-3.077-2.718
Backbone conformation10.1220.1570.233
Bond length RMS Z-score20.3440.4930.484
Bond angle RMS Z-score20.6610.7570.732
Total number of bumps31083633
Unsatisfied H-bond donors/acceptors3403636
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 residues185
Significantly deteriorated residues0
Changes of all residuesPlot

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