Optimised PDB entry 3s8r



Structure
SpacegroupC 1 2 1
Cell dimensionsa: 225.386 Åb: 68.806 Åc: 112.756 Å
α: 90.00°β: 97.51°γ: 90.00°
Resolution2.50 Å

Experimental data
ReflectionsAll: 59273Test set: 2994 (5.1%)
Resolution range28.00 Å2.50 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.15300.15500.15300.1532
R-free0.20000.19960.18890.1895
σR-free 0.00360.00350.0035
Z(R-free) 4.586.976.89

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.508-0.507-0.498
2nd generation packing quality1-1.049-0.916-0.958
Ramachandran plot appearance1-1.264-0.744-0.735
Chi-1/Chi-2 rotamer normality1-1.399-0.289-0.220
Backbone conformation1-0.702-0.660-0.646
Bond length RMS Z-score20.4540.4470.445
Bond angle RMS Z-score20.6150.6960.690
Total number of bumps31206465
Unsatisfied H-bond donors/acceptors3848288
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 residues1
Changes of all residuesPlot

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