6F69

Crystal structure of glutathione transferase Omega 3S from Trametes versicolor in complex with 2,3,4-Trihydroxybenzophenone

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)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	50.400, 104.210, 107.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.615 - 1.803
R-factor	0.2226
Rwork	0.220
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f43
RMSD bond length	0.015
RMSD bond angle	1.332
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]	47.620	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.089
Number of reflections	49835
<I/σ(I)>	8
Completeness [%]	94.3
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		278	30 % PEG 400 0.2 M calcium acetate 0.1 M acetate buffer, pH 4.5