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
R0.18300.18190.18170.1841
R-free0.23500.23230.21890.2225
σR-free 0.00460.00430.0044
Z(R-free) -0.092.952.77

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.1060.1700.214
2nd generation packing quality1-1.314-1.165-1.114
Ramachandran plot appearance1-1.406-1.109-1.134
Chi-1/Chi-2 rotamer normality1-2.143-1.177-0.878
Backbone conformation12.0662.0992.040
Bond length RMS Z-score20.7000.6270.622
Bond angle RMS Z-score20.7570.8040.784
Total number of bumps3966758
Unsatisfied H-bond donors/acceptors304948
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 residues14
Significantly deteriorated residues7
Changes of all residuesPlot

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