PDB entry 1a02



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 64.660 Åb: 85.460 Åc: 83.370 Å
α: 90.00°β: 112.03°γ: 90.00°
Resolution2.70 Å

Experimental data
ReflectionsAll: 22079Test set: 1671 (7.6%)
Resolution range19.49 Å2.69 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.24600.25300.23370.2265
R-free0.30300.30780.28600.2776
σR-free 0.00530.00490.0048
R-free Z-score -0.79-1.14-1.21

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.833-0.692-0.515
2nd generation packing quality1-1.792-1.395-0.785
Ramachandran plot appearance1-2.834-1.887-1.441
Chi-1/Chi-2 rotamer normality1-5.134-3.823-1.942
Backbone conformation10.4071.0010.778
Bond length RMS Z-score20.5770.3070.293
Bond angle RMS Z-score20.8770.6860.673
Total number of bumps31036657
Unsatisfied H-bond donors/acceptors3302726
Full WHAT_CHECK reportsLink LinkLink

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

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