PDB entry 1s9i



Structure
SpacegroupP 61 2 2
Cell dimensionsa: 161.888 Åb: 161.888 Åc: 122.986 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution3.20 Å

Experimental data
ReflectionsAll: 15951Test set: 802 (5.0%)
Resolution range14.41 Å3.20 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.29000.27600.21330.2053
R-free0.36400.34400.26070.2510
σR-free 0.01210.00920.0089
R-free Z-score -1.06-0.51-0.52

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-2.007-1.474-1.444
2nd generation packing quality1-2.321-1.642-1.382
Ramachandran plot appearance1-3.775-2.852-2.809
Chi-1/Chi-2 rotamer normality1-6.521-4.806-2.643
Backbone conformation1-0.973-0.569-0.664
Bond length RMS Z-score20.3350.3450.352
Bond angle RMS Z-score20.6000.6430.670
Total number of bumps3585885
Unsatisfied H-bond donors/acceptors3726568
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 residues3630
Significantly deteriorated residues00
Changes of all residuesPlot Plot

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