Optimised PDB entry 1s9k



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 64.769 Åb: 86.260 Åc: 84.044 Å
α: 90.00°β: 111.24°γ: 90.00°
Resolution3.10 Å

Experimental data
ReflectionsAll: 15747Test set: 1546 (9.8%)
Resolution range29.39 Å3.05 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.24200.25560.24950.2508
R-free0.27500.28610.28550.2913
σR-free 0.00730.00730.0074
Z(R-free) 2.001.100.50

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.372-1.203-1.192
2nd generation packing quality1-2.176-1.905-1.603
Ramachandran plot appearance1-5.035-3.320-2.745
Chi-1/Chi-2 rotamer normality1-6.528-6.572-5.459
Backbone conformation1-0.659-0.612-0.828
Bond length RMS Z-score20.4810.5250.418
Bond angle RMS Z-score20.7670.8200.729
Total number of bumps31474946
Unsatisfied H-bond donors/acceptors3383541
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 residues68
Significantly deteriorated residues2
Changes of all residuesPlot

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