Optimised PDB entry 4iva



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 44.254 Åb: 69.303 Åc: 50.091 Å
α: 90.00°β: 101.02°γ: 90.00°
Resolution1.50 Å

Experimental data
ReflectionsAll: 45968Test set: 1850 (4.0%)
Resolution range24.58 Å1.50 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.17500.17180.16480.1596
R-free0.19300.18980.18390.1794
σR-free 0.00440.00430.0042
Z(R-free) 1.841.371.05

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.544-0.661-0.611
2nd generation packing quality1-0.118-0.314-0.057
Ramachandran plot appearance1-0.899-0.778-0.706
Chi-1/Chi-2 rotamer normality1-0.689-0.917-1.232
Backbone conformation1-0.933-0.990-0.964
Bond length RMS Z-score20.4430.6460.615
Bond angle RMS Z-score20.6460.8840.856
Total number of bumps31497
Unsatisfied H-bond donors/acceptors3141113
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 residues47
Significantly deteriorated residues3
Changes of all residuesPlot

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