PDB entry 1jo8

Structure
Spacegroup	P 21 21 21
Cell dimensions	a: 24.080 Å	b: 38.155 Å	c: 59.090 Å
	α: 90.00°	β: 90.00°	γ: 90.00°
Resolution	1.30 Å

Experimental data
Reflections	All: 13707	Test set: 680 (5.0%)
Resolution range	17.50 Å	1.30 Å

R-values etc.
	From PDB header	Calculated from data	After conservative optimisation	After full optimisation
R	0.1440	0.1457	0.1190	0.1236
R-free	0.1780	0.1810	0.1554	0.1583
σR-free		0.0069	0.0060	0.0061
Z(R-free)		3.64	2.15	2.72

WHAT_CHECK validation
	Original PDB entry	Conservatively optimised	Fully optimised
1st generation packing quality¹	-0.107	-0.153	-0.205
2nd generation packing quality¹	-1.330	-1.219	-1.188
Ramachandran plot appearance¹	0.030	0.132	0.173
Chi-1/Chi-2 rotamer normality¹	1.297	1.208	1.134
Backbone conformation¹	0.205	0.311	0.144
Bond length RMS Z-score²	0.486	0.647	0.627
Bond angle RMS Z-score²	0.795	0.812	0.815
Total number of bumps³	2	7	4
Unsatisfied H-bond donors/acceptors³	3	3	3
	Link	Link	Link

¹ Higher is better, ² Should be lower than 1.000, ³ Fewer is better

Density map fit (real-space correlation coefficient)
Significantly improved residues	39
Significantly deteriorated residues	1
Changes of all residues	Plot

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Conservatively optimised structure (PDB | MTZ)
Fully optimised structure (PDB | MTZ)
YASARA scenes (for visualisation of the results)
All files (compressed)

Links