Optimised PDB entry 4e41



Structure
SpacegroupC 1 2 1
Cell dimensionsa: 126.133 Åb: 175.611 Åc: 88.646 Å
α: 90.00°β: 110.75°γ: 90.00°
Resolution2.60 Å

Experimental data
ReflectionsAll: 61647Test set: 3102 (5.0%)
Resolution range27.35 Å2.41 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.19700.24360.17850.1809
R-free0.26400.29550.22780.2234
σR-free 0.00550.00420.0042
Z(R-free) 10.497.389.26

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.1370.2560.272
2nd generation packing quality1-1.048-0.685-0.640
Ramachandran plot appearance1-0.992-0.2160.031
Chi-1/Chi-2 rotamer normality1-4.860-3.776-3.064
Backbone conformation10.6900.8780.911
Bond length RMS Z-score20.5680.6690.549
Bond angle RMS Z-score20.7150.8690.776
Total number of bumps31446448
Unsatisfied H-bond donors/acceptors3988487
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 residues171
Significantly deteriorated residues1
Changes of all residuesPlot

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