PDB entry 1t5x

Warnings!

Used extra refinement runs to compensate for possible R-free bias

Structure
Spacegroup	H 3
Cell dimensions	a: 173.208 Å	b: 173.208 Å	c: 121.543 Å
	α: 90.00°	β: 90.00°	γ: 120.00°
Resolution	2.50 Å

Experimental data
Reflections	All: 53191	Test set: 5334 (10.0%)
Resolution range	29.78 Å	2.39 Å

R-values etc.
	From PDB header	Calculated from data	After conservative optimisation	After full optimisation
R	0.2080	0.2095	0.1913	0.1896
R-free	0.2410	0.2362	0.2180	0.2162
σR-free		0.0032	0.0030	0.0030
Z(R-free)		6.13	5.20	5.10

WHAT_CHECK validation
	Original PDB entry	Conservatively optimised	Fully optimised
1st generation packing quality¹	-0.194	-0.222	-0.134
2nd generation packing quality¹	-1.250	-1.196	-1.010
Ramachandran plot appearance¹	-1.708	-0.499	-0.272
Chi-1/Chi-2 rotamer normality¹	-1.595	-1.666	-1.456
Backbone conformation¹	0.308	0.246	0.474
Bond length RMS Z-score²	0.299	0.511	0.497
Bond angle RMS Z-score²	0.619	0.738	0.710
Total number of bumps³	71	38	24
Unsatisfied H-bond donors/acceptors³	29	30	27
	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	101
Significantly deteriorated residues	0
Changes of all residues	Plot

Download

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

Links