PDB entry 1pyw



Structure
SpacegroupH 3
Cell dimensionsa: 172.507 Åb: 172.507 Åc: 121.652 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution2.10 Å

Experimental data
ReflectionsAll: 78492Test set: 7813 (10.0%)
Resolution range21.31 Å2.08 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.20900.20540.17800.1734
R-free0.23500.22650.20720.2016
σR-free 0.00180.00170.0016
R-free Z-score 7.890.821.00

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.0200.0430.032
2nd generation packing quality1-1.271-1.396-1.198
Ramachandran plot appearance1-1.059-0.0160.129
Chi-1/Chi-2 rotamer normality1-1.416-1.444-1.353
Backbone conformation10.2640.2520.408
Bond length RMS Z-score20.2860.7550.739
Bond angle RMS Z-score20.6250.8930.892
Total number of bumps3794943
Unsatisfied H-bond donors/acceptors3272424
Full WHAT_CHECK reportsLink LinkLink

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

Electron density map validation
Real-space correlation coefficientReal-space R-factor
Significantly improved residues350233
Significantly deteriorated residues02
Changes of all residuesPlot Plot

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