Optimised PDB entry 3onu



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 65.217 Åb: 79.111 Åc: 69.292 Å
α: 90.00°β: 99.65°γ: 90.00°
Resolution1.40 Å

Experimental data
ReflectionsAll: 121934Test set: 6141 (5.0%)
Resolution range22.69 Å1.40 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.15000.15390.11840.1224
R-free0.16700.17030.15220.1555
σR-free 0.00220.00190.0020
Z(R-free) 21.458.008.75

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.140-1.157-1.157
2nd generation packing quality1-1.725-1.648-1.466
Ramachandran plot appearance1-0.308-0.204-0.192
Chi-1/Chi-2 rotamer normality10.7170.6310.612
Backbone conformation10.5230.5240.512
Bond length RMS Z-score20.4800.7070.712
Bond angle RMS Z-score20.6690.8100.803
Total number of bumps31265
Unsatisfied H-bond donors/acceptors3393940
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 residues584
Significantly deteriorated residues1
Changes of all residuesPlot

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