9VFA

GSTM1 in complex with GSH and bithionol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-11-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	57.129, 83.799, 213.008
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.930 - 2.150
R-factor	0.2295
Rwork	0.228
R-free	0.25410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6a38
RMSD bond length	0.003
RMSD bond angle	0.976
Data reduction software	xia2
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.010	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.120
Rpim	0.039
Number of reflections	55890	2642
<I/σ(I)>	13
Completeness [%]	98.7	95.4
Redundancy	8.6	4.9
CC(1/2)	0.337	0.337

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1 M Amino acids, 0.1 M MES pH 6.0 - 7.0, 40%-50% Mix1(Mix1: 40% v/v PEG550*MME, 20% w/v PEG20000)