8AX0

Crystal structure of Trametes versicolor glutathione transferase Omega 3S in complex with sodium nitroprusside

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	2016-01-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979750
Spacegroup name	P 21 21 21
Unit cell lengths	50.510, 104.310, 107.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.738 - 1.650
R-factor	0.1668
Rwork	0.165
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f43
RMSD bond length	0.013
RMSD bond angle	1.363
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]	47.740	1.690
High resolution limit [Å]	1.650	1.650
Rmerge	0.062	0.932
Rmeas	0.067	1.000
Number of reflections	67187	3898
<I/σ(I)>	19.47	1.49
Completeness [%]	97.1	77.3
Redundancy	6.7
CC(1/2)	1.000	0.520

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		277	30% (w/v) PEG 400, 0.2 M calcium acetate in 0.1 M pH 4.5 acetate buffer (final pH of 5.8)