Optimised PDB entry 3i5s



Warnings!

Structure
SpacegroupP 1 21 1
Cell dimensionsa: 49.333 Åb: 61.049 Åc: 61.014 Å
α: 90.00°β: 111.38°γ: 90.00°
Resolution3.00 Å

Experimental data
ReflectionsAll: 6380Test set: 0 (0.0%)
Resolution range45.94 Å3.00 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.24000.24850.23830.2343
R-free0.29900.23860.24700.2540
σR-free 0.00960.00990.0102
Z(R-free) 6.213.942.67

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.941-1.977-1.945
2nd generation packing quality10.7420.8270.510
Ramachandran plot appearance1-2.786-1.558-1.443
Chi-1/Chi-2 rotamer normality1-4.289-3.188-3.087
Backbone conformation10.1300.0600.253
Bond length RMS Z-score20.2370.4900.522
Bond angle RMS Z-score20.4380.6730.740
Total number of bumps31948
Unsatisfied H-bond donors/acceptors3241920
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 residues5
Significantly deteriorated residues0
Changes of all residuesPlot

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