Optimised PDB entry 3it8



Structure
SpacegroupP 1 21 1
Cell dimensionsa: 101.656 Åb: 170.295 Åc: 122.002 Å
α: 90.00°β: 92.04°γ: 90.00°
Resolution2.80 Å

Experimental data
ReflectionsAll: 98697Test set: 4965 (5.0%)
Resolution range38.78 Å2.80 Å

R-values etc.
From PDB headerCalculated from dataAfter re-refinementAfter re-refinement and rebuilding
R0.23600.24070.19810.2021
R-free0.26600.26910.22400.2285
σR-free 0.00380.00320.0032
Z(R-free) 5.184.284.37

WHAT_CHECK validation
Original PDB entryRe-refined (only)Re-refined and rebuilt
1st generation packing quality1-1.108-0.954-1.021
2nd generation packing quality1-1.976-1.654-1.558
Ramachandran plot appearance1-3.615-2.604-2.251
Chi-1/Chi-2 rotamer normality1-3.568-4.162-3.517
Backbone conformation1-1.250-1.110-1.078
Bond length RMS Z-score20.3380.6810.583
Bond angle RMS Z-score20.6880.9440.908
Total number of bumps3718193265
Unsatisfied H-bond donors/acceptors3329287246
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 residues657
Significantly deteriorated residues15
Changes of all residuesPlot

Download

Links