Optimised 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 re-refinementAfter re-refinement and rebuilding
R0.20900.20430.18050.1761
R-free0.23500.22570.20740.2019
σR-free 0.00260.00230.0023
Z(R-free) 5.271.781.96

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.0280.0230.018
2nd generation packing quality1-1.499-1.493-1.238
Ramachandran plot appearance1-0.9830.1720.384
Chi-1/Chi-2 rotamer normality1-2.337-1.886-1.782
Backbone conformation10.2360.1540.306
Bond length RMS Z-score20.2870.6100.581
Bond angle RMS Z-score20.6250.8080.785
Total number of bumps3694327
Unsatisfied H-bond donors/acceptors3343127
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 residues230
Significantly deteriorated residues0
Changes of all residuesPlot

Download

Links