6HT6

Crystal structure of glutathione transferase Omega 2S from Trametes versicolor in complex with 2,4-dihydroxybenzophenone

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	2017-12-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97951
Spacegroup name	P 21 21 21
Unit cell lengths	58.999, 93.128, 95.548
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.774 - 2.671
R-factor	0.224
Rwork	0.221
R-free	0.28410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gib
RMSD bond length	0.012
RMSD bond angle	1.307
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]	47.774	2.800
High resolution limit [Å]	2.670	2.670
Rmerge	0.137	0.619
Rmeas	0.148	0.666
Rpim	0.055	0.245
Number of reflections	15526
<I/σ(I)>	11.9	3.2
Completeness [%]	99.9	99.1
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	10.7% PEG4000, 0.1 M pH 7.0 HEPES-MES buffer (in the ratio 4:6, respectively), 0.05 M sodium acetate and 0.05 M magnesium chloride