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
R0.19700.24380.17890.1769
R-free0.26400.29670.22840.2243
σR-free 0.00550.00430.0042
Z(R-free) 10.337.217.67

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.0600.1730.181
2nd generation packing quality1-1.045-0.709-0.664
Ramachandran plot appearance1-0.962-0.142-0.022
Chi-1/Chi-2 rotamer normality1-4.949-3.841-3.400
Backbone conformation10.4110.5790.607
Bond length RMS Z-score20.5680.6730.675
Bond angle RMS Z-score20.7150.8750.860
Total number of bumps31445244
Unsatisfied H-bond donors/acceptors3998389
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 residues219
Significantly deteriorated residues2
Changes of all residuesPlot

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