PDB entry 2e7a



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 64.560 Åb: 66.970 Åc: 103.560 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.80 Å

Experimental data
ReflectionsAll: 42165Test set: 4250 (10.1%)
Resolution range40.96 Å1.80 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.19800.20060.18410.1835
R-free0.23900.23760.21380.2155
σR-free 0.00260.00230.0023
R-free Z-score 1.273.172.13

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.153-0.080-0.082
2nd generation packing quality1-1.642-1.478-1.251
Ramachandran plot appearance1-0.890-0.473-0.491
Chi-1/Chi-2 rotamer normality1-1.645-1.012-0.333
Backbone conformation10.013-0.194-0.145
Bond length RMS Z-score20.3910.5610.539
Bond angle RMS Z-score20.7100.8090.779
Total number of bumps3293323
Unsatisfied H-bond donors/acceptors3232722
Full WHAT_CHECK reportsLink LinkLink

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

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