PDB entry 3brd



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 60.153 Åb: 98.866 Åc: 126.313 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.21 Å

Experimental data
ReflectionsAll: 36498Test set: 1819 (5.0%)
Resolution range39.86 Å2.21 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.20800.26130.19530.2010
R-free0.25700.29660.23700.2455
σR-free 0.00700.00560.0058
Z(R-free) 4.101.090.81

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.176-0.192-0.153
2nd generation packing quality1-1.535-1.352-1.322
Ramachandran plot appearance1-1.251-1.339-1.419
Chi-1/Chi-2 rotamer normality1-3.195-2.918-2.404
Backbone conformation10.6180.4540.589
Bond length RMS Z-score20.8810.4470.453
Bond angle RMS Z-score21.1010.7450.704
Total number of bumps3586151
Unsatisfied H-bond donors/acceptors3332531
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 residues260
Significantly deteriorated residues1
Changes of all residuesPlot

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