8AX1

Crystal structure of Trametes versicolor glutathione transferase Omega 3S in complex with hydroxy-tetranitro-nitrosyl-ruthenate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98140
Spacegroup name	P 21 21 21
Unit cell lengths	50.590, 104.590, 108.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.710 - 1.650
R-factor	0.179
Rwork	0.178
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f43
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.090	1.690
High resolution limit [Å]	1.650	1.650
Rmerge	0.064	0.783
Rmeas	0.073	0.884
Number of reflections	69693	5091
<I/σ(I)>	16.9	2.16
Completeness [%]	99.8	99.3
Redundancy	4.6
CC(1/2)	1.000	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		277	30 % PEG 400, 0.2 M Calcium Acetate, 0.1 M Acetate Buffer, pH 4.5