Optimised PDB entry 4ims



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 51.845 Åb: 110.418 Åc: 164.106 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.15 Å

Experimental data
ReflectionsAll: 52052Test set: 2594 (5.0%)
Resolution range49.44 Å2.15 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.18300.18200.18320.1936
R-free0.23500.23280.21800.2278
σR-free 0.00460.00430.0045
Z(R-free) -0.173.604.22

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.872-0.756-0.763
2nd generation packing quality1-1.310-1.093-1.011
Ramachandran plot appearance1-0.3640.3990.420
Chi-1/Chi-2 rotamer normality1-2.423-1.227-0.904
Backbone conformation1-0.713-0.699-0.628
Bond length RMS Z-score20.7000.4790.424
Bond angle RMS Z-score20.7570.7190.672
Total number of bumps3965548
Unsatisfied H-bond donors/acceptors3485058
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 residues3
Significantly deteriorated residues26
Changes of all residuesPlot

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