Optimised PDB entry 3i5s



Warnings!

Structure
SpacegroupP 1 21 1
Cell dimensionsa: 49.333 Åb: 61.049 Åc: 61.014 Å
α: 90.00°β: 111.38°γ: 90.00°
Resolution3.00 Å

Experimental data
ReflectionsAll: 6380Test set: 0 (0.0%)
Resolution range45.94 Å3.00 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.24000.24840.25820.2501
R-free0.29900.23960.25800.2677
σR-free 0.00960.01030.0107
Z(R-free) 6.095.033.03

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.941-1.886-1.899
2nd generation packing quality12.0002.4712.502
Ramachandran plot appearance1-3.417-2.351-1.861
Chi-1/Chi-2 rotamer normality1-6.307-3.989-4.172
Backbone conformation10.1050.2390.557
Bond length RMS Z-score20.2370.4100.425
Bond angle RMS Z-score20.4380.5820.629
Total number of bumps31902
Unsatisfied H-bond donors/acceptors319815
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 residues1
Significantly deteriorated residues1
Changes of all residuesPlot

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