PDB entry 1kgs



Warnings!

Structure
SpacegroupP 1 21 1
Cell dimensionsa: 34.570 Åb: 71.267 Åc: 54.605 Å
α: 90.00°β: 106.56°γ: 90.00°
Resolution1.50 Å

Experimental data
ReflectionsAll: 40444Test set: 2026 (5.0%)
Resolution range20.00 Å1.50 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.17900.17720.14130.1428
R-free0.21000.20710.17670.1801
σR-free 0.00330.00280.0028
R-free Z-score 13.678.718.25

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality10.4680.2230.490
2nd generation packing quality1-0.291-0.4410.011
Ramachandran plot appearance11.0191.2901.249
Chi-1/Chi-2 rotamer normality10.6571.3261.526
Backbone conformation10.6370.7750.711
Bond length RMS Z-score20.6860.6240.626
Bond angle RMS Z-score20.8520.8300.802
Total number of bumps3391716
Unsatisfied H-bond donors/acceptors3586
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 residues82105
Significantly deteriorated residues010
Changes of all residuesPlot Plot

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