PDB entry 3r6j



Structure
SpacegroupC 2 2 21
Cell dimensionsa: 73.154 Åb: 99.121 Åc: 77.590 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution1.75 Å

Experimental data
ReflectionsAll: 28410Test set: 1441 (5.1%)
Resolution range26.61 Å1.75 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.18600.18290.17680.1825
R-free0.20400.19850.19840.2097
σR-free 0.00520.00520.0055
Z(R-free) 3.902.521.56

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-1.095-1.092-1.166
2nd generation packing quality1-0.695-0.879-0.766
Ramachandran plot appearance1-0.349-0.442-0.888
Chi-1/Chi-2 rotamer normality1-0.776-0.755-0.594
Backbone conformation10.9450.7630.371
Bond length RMS Z-score20.2070.3940.409
Bond angle RMS Z-score20.4560.6100.627
Total number of bumps3241819
Unsatisfied H-bond donors/acceptors3221721
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 residues30
Significantly deteriorated residues2
Changes of all residuesPlot

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