6Y0K

Sulfite oxidase from Thermus thermophilus with coordinated phosphate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96851
Spacegroup name	P 61 2 2
Unit cell lengths	130.600, 130.600, 114.590
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.749 - 1.700
Rwork	0.166
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2blf
RMSD bond length	0.008
RMSD bond angle	1.498
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.750	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.082	1.063
Rpim	0.022	0.286
Number of reflections	63544	6247
<I/σ(I)>	18.68	2.67
Completeness [%]	99.9	100
Redundancy	13.6	14
CC(1/2)	0.999	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	1.8 Na/K phosphate