PDB entry 1kgs



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
R0.17900.17810.13960.1397
R-free0.21000.20910.17700.1792
σR-free 0.00460.00390.0040
Z(R-free) 9.765.675.00

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality10.4650.2540.474
2nd generation packing quality1-0.165-0.578-0.008
Ramachandran plot appearance11.1871.3981.406
Chi-1/Chi-2 rotamer normality10.5371.3901.308
Backbone conformation10.131-0.2510.091
Bond length RMS Z-score20.6860.9240.913
Bond angle RMS Z-score20.8520.9930.977
Total number of bumps3391919
Unsatisfied H-bond donors/acceptors3576
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 residues109
Significantly deteriorated residues0
Changes of all residuesPlot

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