Optimised PDB entry 2ian



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 93.474 Åb: 242.866 Åc: 105.222 Å
α: 90.00°β: 111.32°γ: 90.00°
Resolution2.80 Å

Experimental data
ReflectionsAll: 100442Test set: 5054 (5.0%)
Resolution range45.45 Å2.80 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.22100.25580.25810.2488
R-free0.29600.31050.28070.2761
σR-free 0.00440.00390.0039
Z(R-free) -2.165.904.28

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.272-0.0350.019
2nd generation packing quality1-1.396-0.863-0.797
Ramachandran plot appearance1-1.976-0.647-0.834
Chi-1/Chi-2 rotamer normality1-5.981-3.062-3.440
Backbone conformation10.0770.4100.319
Bond length RMS Z-score20.5650.3840.486
Bond angle RMS Z-score20.7490.6430.747
Total number of bumps3500134197
Unsatisfied H-bond donors/acceptors3286229257
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 residues62
Significantly deteriorated residues2
Changes of all residuesPlot

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