PDB entry 4k9i



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 81.400 Åb: 90.895 Åc: 91.881 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.70 Å

Experimental data
ReflectionsAll: 74667Test set: 3766 (5.0%)
Resolution range45.45 Å1.70 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.18600.18170.19690.2050
R-free0.23800.22620.22420.2308
σR-free 0.00370.00370.0038
R-free Z-score -3.192.192.92

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.284-0.303-0.259
2nd generation packing quality1-1.350-1.322-1.208
Ramachandran plot appearance1-0.069-0.0830.300
Chi-1/Chi-2 rotamer normality1-1.229-0.744-0.684
Backbone conformation10.0230.0710.060
Bond length RMS Z-score20.4580.6570.366
Bond angle RMS Z-score20.6510.7710.593
Total number of bumps3503831
Unsatisfied H-bond donors/acceptors3302726
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 residues8125
Significantly deteriorated residues95120
Changes of all residuesPlot Plot

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