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 conservative optimisationAfter full optimisation
R0.22100.25830.24580.2375
R-free0.29600.31420.27550.2681
σR-free 0.00310.00270.0027
R-free Z-score -1.357.226.26

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.1970.1190.159
2nd generation packing quality1-1.355-0.903-0.836
Ramachandran plot appearance1-1.558-0.582-0.539
Chi-1/Chi-2 rotamer normality1-4.101-2.477-1.763
Backbone conformation1-0.2890.038-0.068
Bond length RMS Z-score20.5650.3190.329
Bond angle RMS Z-score20.7490.5870.607
Total number of bumps3514265276
Unsatisfied H-bond donors/acceptors3290247273
Full WHAT_CHECK reportsLink LinkLink

1 Higher is better
2 Should be lower than 1.000
3 Fewer is better

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