Optimised PDB entry 4iiq



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 82.045 Åb: 87.410 Åc: 156.372 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.86 Å

Experimental data
ReflectionsAll: 26556Test set: 1336 (5.0%)
Resolution range44.77 Å2.86 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.21300.22660.22660.2325
R-free0.27100.27710.27710.2913
σR-free 0.0076NA0.0080
Z(R-free) -1.66NA-2.49

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.710-0.709-0.496
2nd generation packing quality1-1.753-1.750-0.903
Ramachandran plot appearance1-1.001-1.000-0.953
Chi-1/Chi-2 rotamer normality1-2.900-2.899-4.872
Backbone conformation10.8780.8770.546
Bond length RMS Z-score20.1980.1980.517
Bond angle RMS Z-score20.4420.4420.769
Total number of bumps3878834
Unsatisfied H-bond donors/acceptors3747467
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 residues24
Significantly deteriorated residues5
Changes of all residuesPlot

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