Optimised PDB entry 4k98



Structure
SpacegroupI 2 2 2
Cell dimensionsa: 85.375 Åb: 97.877 Åc: 133.465 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.94 Å

Experimental data
ReflectionsAll: 41245Test set: 2000 (4.8%)
Resolution range40.46 Å1.94 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.15700.17010.17010.1853
R-free0.19900.19990.19990.2183
σR-free 0.0045NA0.0049
Z(R-free) 1.24NA1.12

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality10.4710.4690.501
2nd generation packing quality1-1.396-1.393-1.205
Ramachandran plot appearance1-0.753-0.753-0.612
Chi-1/Chi-2 rotamer normality1-2.060-2.055-1.093
Backbone conformation1-0.726-0.724-0.692
Bond length RMS Z-score21.0051.0050.604
Bond angle RMS Z-score21.1811.1810.811
Total number of bumps3444438
Unsatisfied H-bond donors/acceptors3111411
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 residues11
Significantly deteriorated residues45
Changes of all residuesPlot

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