Optimised 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 re-refinement	After re-refinement and rebuilding
R	0.2390	0.2458	0.2458	0.2817
R-free	0.2950	0.3032	0.3032	0.3460
σR-free		0.0104	NA	0.0118
Z(R-free)		-0.79	NA	-0.68

WHAT_CHECK validation
	Original PDB entry	Re-refined (only)	Re-refined and rebuilt
1st generation packing quality¹	-1.122	-1.120	-1.031
2nd generation packing quality¹	-2.820	-2.819	-2.616
Ramachandran plot appearance¹	-4.484	-4.486	-4.077
Chi-1/Chi-2 rotamer normality¹	-3.675	-3.678	-4.952
Backbone conformation¹	-0.628	-0.614	-0.916
Bond length RMS Z-score²	0.285	0.286	0.529
Bond angle RMS Z-score²	0.430	0.431	0.791
Total number of bumps³	185	185	137
Unsatisfied H-bond donors/acceptors³	92	93	77
	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	60
Changes of all residues	Plot

Download

Re-refined and rebuilt structure (PDB | MTZ)
Re-refined (only) structure (PDB | MTZ)
YASARA scenes (for visualisation of the results)
All files (compressed)

Links