Optimised PDB entry 2icw



Warnings!

Structure
SpacegroupP 1
Cell dimensionsa: 61.516 Åb: 86.822 Åc: 116.981 Å
α: 110.27°β: 92.32°γ: 107.87°
Resolution2.41 Å

Experimental data
ReflectionsAll: 78299Test set: 3944 (5.0%)
Resolution range47.79 Å2.41 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.24200.24290.21310.2122
R-free0.28800.28660.24960.2500
σR-free 0.00460.00400.0040
Z(R-free) 8.579.108.70

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.0360.2100.223
2nd generation packing quality1-1.163-0.631-0.406
Ramachandran plot appearance1-2.717-0.842-0.722
Chi-1/Chi-2 rotamer normality1-4.584-3.950-2.996
Backbone conformation1-0.267-0.087-0.110
Bond length RMS Z-score20.3290.4350.444
Bond angle RMS Z-score20.6130.6950.696
Total number of bumps33528880
Unsatisfied H-bond donors/acceptors3141105122
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 residues569
Significantly deteriorated residues13
Changes of all residuesPlot

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