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 conservative optimisationAfter full optimisation
R0.23600.24310.20000.1920
R-free0.26600.27090.22960.2230
σR-free 0.00270.00230.0022
R-free Z-score 7.704.523.36

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-1.109-0.982-0.982
2nd generation packing quality1-1.865-1.683-1.555
Ramachandran plot appearance1-3.263-2.570-2.150
Chi-1/Chi-2 rotamer normality1-2.253-2.439-1.927
Backbone conformation1-1.833-1.717-1.706
Bond length RMS Z-score20.3380.4630.503
Bond angle RMS Z-score20.6880.7260.789
Total number of bumps3629262288
Unsatisfied H-bond donors/acceptors3334296216
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 residues1053405
Significantly deteriorated residues40
Changes of all residuesPlot Plot

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