8BHC

K141H and S142H double mutant of hGSTA1-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	54.500, 93.850, 94.080
Unit cell angles	90.00, 97.92, 90.00

Refinement procedure

Resolution	53.980 - 1.560
R-factor	0.166
Rwork	0.165
R-free	0.18820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gse
RMSD bond length	0.006
RMSD bond angle	0.954
Data reduction software	autoXDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.980	1.600
High resolution limit [Å]	1.560	1.560
Rmeas	0.054	0.878
Number of reflections	128429	7351
<I/σ(I)>	13.6
Completeness [%]	96.6	74.9
Redundancy	3.3	2.6
CC(1/2)	0.990	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	20% w/v PEG 3350, 0.2 lithium citrate tribasic tetrahydrate