Optimised PDB entry 2adj



Structure
SpacegroupP 43 21 2
Cell dimensionsa: 97.224 Åb: 97.224 Åc: 110.976 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution2.90 Å

Experimental data
ReflectionsAll: 11512Test set: 561 (4.9%)
Resolution range9.98 Å2.85 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.21300.22070.20180.2005
R-free0.30000.29640.26780.2617
σR-free 0.01250.01130.0110
Z(R-free) -2.74-2.48-2.14

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-0.511-0.467-0.406
2nd generation packing quality1-0.319-0.0380.373
Ramachandran plot appearance1-3.631-2.135-1.686
Chi-1/Chi-2 rotamer normality1-5.795-5.647-5.455
Backbone conformation10.1350.3570.349
Bond length RMS Z-score20.3550.5110.508
Bond angle RMS Z-score20.6830.7160.721
Total number of bumps31062223
Unsatisfied H-bond donors/acceptors3453332
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 residues8
Significantly deteriorated residues0
Changes of all residuesPlot

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