6F67

Crystal structure of glutathione transferase Omega 3S from Trametes versicolor in complex with 3,4-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	2017-06-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.980
Spacegroup name	P 21 21 21
Unit cell lengths	50.560, 105.650, 105.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.227 - 2.398
R-factor	0.183
Rwork	0.182
R-free	0.20050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f43
RMSD bond length	0.014
RMSD bond angle	1.313
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]	47.230	2.460
High resolution limit [Å]	2.398	2.400
Rmerge	0.146	0.740
Number of reflections	22688	1536
<I/σ(I)>	12.4
Completeness [%]	99.5
Redundancy	5.5

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