PDB entry 1sjh



Structure
SpacegroupH 3
Cell dimensionsa: 172.464 Åb: 172.464 Åc: 121.461 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution2.25 Å

Experimental data
ReflectionsAll: 64060Test set: 4530 (7.1%)
Resolution range49.79 Å2.25 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.22000.21850.19380.1919
R-free0.24500.23900.21580.2153
σR-free 0.00250.00230.0023
R-free Z-score 8.446.485.70

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.068-0.129-0.079
2nd generation packing quality1-1.155-1.163-1.049
Ramachandran plot appearance1-1.807-0.168-0.109
Chi-1/Chi-2 rotamer normality1-1.629-1.194-0.734
Backbone conformation10.3100.3910.411
Bond length RMS Z-score20.2980.3210.314
Bond angle RMS Z-score20.6200.5820.567
Total number of bumps3883431
Unsatisfied H-bond donors/acceptors3202219
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 residues131105
Significantly deteriorated residues10
Changes of all residuesPlot Plot

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