8AWZ

Crystal structure of Trametes versicolor glutathione transferase Omega 3S in complex with dinitrosyl glutathionyl iron complex (DNGIC)

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)	0.981401
Spacegroup name	P 21 21 21
Unit cell lengths	50.430, 103.760, 107.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.357 - 1.549
R-factor	0.1709
Rwork	0.170
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f43
RMSD bond length	0.007
RMSD bond angle	0.901
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.360	1.590
High resolution limit [Å]	1.549	1.549
Rmerge	0.065	0.744
Rmeas	0.074	0.873
Number of reflections	82204	5668
<I/σ(I)>	15.04	1.62
Completeness [%]	99.3
Redundancy	4.4
CC(1/2)	1.000	0.580

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