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
R0.22100.25620.25470.2527
R-free0.29600.31180.27850.2780
σR-free 0.00440.00390.0039
Z(R-free) -2.345.444.97

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.1970.1350.149
2nd generation packing quality1-1.426-0.969-0.868
Ramachandran plot appearance1-1.913-0.700-0.811
Chi-1/Chi-2 rotamer normality1-4.176-2.306-1.728
Backbone conformation10.1820.4560.444
Bond length RMS Z-score20.5650.3310.346
Bond angle RMS Z-score20.7490.5910.613
Total number of bumps3514216263
Unsatisfied H-bond donors/acceptors3291239256
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 residues39
Significantly deteriorated residues2
Changes of all residuesPlot

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