PDB entry 4jnl



Structure
SpacegroupH 3
Cell dimensionsa: 121.575 Åb: 121.575 Åc: 42.212 Å
α: 90.00°β: 90.00°γ: 120.00°
Resolution2.00 Å

Experimental data
ReflectionsAll: 15622Test set: 777 (5.0%)
Resolution range35.10 Å2.00 Å

R-values etc.
From PDB headerCalculated from dataAfter conservative optimisationAfter full optimisation
R0.19800.19650.16960.1728
R-free0.25200.25170.21860.2255
σR-free 0.00900.00780.0081
Z(R-free) -0.46-0.63-0.95

WHAT_CHECK validation
Original PDB entryConservatively optimisedFully optimised
1st generation packing quality1-0.625-0.449-0.449
2nd generation packing quality1-0.1020.1910.243
Ramachandran plot appearance1-2.164-1.046-1.150
Chi-1/Chi-2 rotamer normality1-3.526-2.314-1.224
Backbone conformation1-0.1750.063-0.009
Bond length RMS Z-score21.0110.4820.486
Bond angle RMS Z-score20.9970.7190.715
Total number of bumps3602123
Unsatisfied H-bond donors/acceptors3292021
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 residues63
Significantly deteriorated residues1
Changes of all residuesPlot

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