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
R0.22100.25570.24010.2463
R-free0.29600.31000.27140.2757
σR-free 0.00440.00380.0039
Z(R-free) -2.072.953.64

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.2010.1950.216
2nd generation packing quality1-1.372-0.801-0.726
Ramachandran plot appearance1-1.764-0.591-0.406
Chi-1/Chi-2 rotamer normality1-5.904-4.330-3.524
Backbone conformation10.5440.7350.795
Bond length RMS Z-score20.5650.6830.491
Bond angle RMS Z-score20.7490.8880.754
Total number of bumps3500201136
Unsatisfied H-bond donors/acceptors3286226241
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 residues82
Significantly deteriorated residues1
Changes of all residuesPlot

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