7XBA

Glutathione S-transferase bound with a covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	289
Detector technology	CCD
Collection date	2022-01-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97852
Spacegroup name	P 21 2 21
Unit cell lengths	54.537, 86.336, 124.984
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.040 - 2.830
R-factor	0.183
Rwork	0.179
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j41
Data scaling software	HKL-2000
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.264	0.796
Number of reflections	14653
<I/σ(I)>	2.9
Completeness [%]	99.2	99.2
Redundancy	9.4	9.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	Magnesium acetate tetrahydrate, Sodium cacodylate trihydrate pH 6.5, Polyethylene glycol 8000