6Y1E

Crystal structure of human glutathione transferase P1-1 (hGSTP1-1) that was co-crystallised in the presence of indanyloxyacetic acid-94 (IAA-94)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.916
Spacegroup name	P 1 21 1
Unit cell lengths	68.638, 72.179, 88.624
Unit cell angles	90.00, 90.14, 90.00

Refinement procedure

Resolution	55.966 - 1.402
R-factor	0.2183
Rwork	0.217
R-free	0.25110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aqx
Data reduction software	xia2
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.638	1.427
High resolution limit [Å]	1.402	1.402
Rmerge	0.131	2.251
Rmeas	0.142
Number of reflections	163749	7637
<I/σ(I)>	7.1	0.6
Completeness [%]	96.8	90.9
Redundancy	6.3	4.7
CC(1/2)	0.996	0.327

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	10 mg/ml hGSTP1-1 (50 mM dipotassium phosphate, 1.5 mM EDTA, 10 mM DTT, 10 mM GSH and 0.02 % (w/v) sodium azide, pH 7.0) with 3.5 mM IAA-94 (5% DMSO (v/v)) was crystallized in 100 mM MES and 16 % (w/v) PEG-6000, pH 6.5. The crystals were harvested and then immersed two to three times in 100% (v/v) Parabar 10312 (Paratone)