6HPE

Crystal structure of glutathione transferase Omega 3S from Trametes versicolor in complex with the glutathione adduct of phenethyl-isothiocyanate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	50.260, 104.030, 106.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.736 - 1.450
R-factor	0.1607
Rwork	0.160
R-free	0.18170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f43
RMSD bond length	0.014
RMSD bond angle	1.385
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.740	1.490
High resolution limit [Å]	1.450	1.450
Rmerge	0.040	0.620
Rmeas	0.050	0.730
Number of reflections	96095
<I/σ(I)>	14.3	1.6
Completeness [%]	96.5
Redundancy	3.6
CC(1/2)	1.000	0.550

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)