PDB entry 3alq



Structure
SpacegroupP 21 21 21
Cell dimensionsa: 74.470 Åb: 117.356 Åc: 246.835 Å
α: 90.00°β: 90.00°γ: 90.00°
Resolution3.00 Å

Experimental data
ReflectionsAll: 45875Test set: 4618 (10.1%)
Resolution range49.96 Å2.95 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.21300.22140.24840.2373
R-free0.28100.28410.25890.2617
σR-free 0.00420.00380.0039
Z(R-free) -4.3810.325.92

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-1.447-1.156-1.231
2nd generation packing quality1-1.306-0.850-0.857
Ramachandran plot appearance1-3.015-1.512-1.871
Chi-1/Chi-2 rotamer normality1-3.242-2.441-2.683
Backbone conformation1-0.296-0.216-0.310
Bond length RMS Z-score20.1970.3680.567
Bond angle RMS Z-score20.4350.6080.793
Total number of bumps319083150
Unsatisfied H-bond donors/acceptors3144116132
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 residues23
Significantly deteriorated residues22
Changes of all residuesPlot

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