Optimised PDB entry 4iq6



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 82.835 Åb: 84.991 Åc: 178.058 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution3.12 Å

Experimental data
ReflectionsAll: 23039Test set: 1183 (5.1%)
Resolution range89.03 Å3.12 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.18600.20650.20100.1978
R-free0.22700.25510.23830.2439
σR-free 0.00740.00690.0071
Z(R-free) -0.990.42-0.92

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.286-1.172-0.938
2nd generation packing quality1-1.105-0.784-0.455
Ramachandran plot appearance1-3.122-2.785-2.889
Chi-1/Chi-2 rotamer normality1-5.597-4.195-3.591
Backbone conformation1-0.501-0.394-0.391
Bond length RMS Z-score20.6510.4980.519
Bond angle RMS Z-score20.9830.7550.815
Total number of bumps3301730
Unsatisfied H-bond donors/acceptors3373446
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 residues33
Significantly deteriorated residues3
Changes of all residuesPlot

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