PDB entry 3tgs

Structure
Spacegroup	C 2 2 21
Cell dimensions	a: 66.960 Å	b: 126.000 Å	c: 191.480 Å
	α: 90.00°	β: 90.00°	γ: 90.00°
Resolution	2.70 Å

Experimental data
Reflections	All: 17106	Test set: 855 (5.0%)
Resolution range	44.84 Å	2.67 Å

R-values etc.
	From PDB header	Calculated from data	After conservative optimisation	After full optimisation
R	0.2390	0.2460	0.2460	0.2575
R-free	0.2950	0.3034	0.3034	0.3305
σR-free		0.0104	NA	0.0113
Z(R-free)		-0.79	NA	-1.90

WHAT_CHECK validation
	Original PDB entry	Conservatively optimised	Fully optimised
1st generation packing quality¹	-1.122	-1.120	-0.981
2nd generation packing quality¹	-2.615	-2.615	-2.390
Ramachandran plot appearance¹	-3.695	-3.695	-3.234
Chi-1/Chi-2 rotamer normality¹	-2.417	-2.419	-3.710
Backbone conformation¹	0.281	0.281	-0.206
Bond length RMS Z-score²	0.285	0.286	0.560
Bond angle RMS Z-score²	0.430	0.431	0.748
Total number of bumps³	136	136	191
Unsatisfied H-bond donors/acceptors³	88	89	97
	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	36
Significantly deteriorated residues	18
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)

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