7BIB

Crystal structure of human GSTA1-1 bound to the glutathione adduct of hexyl-isothiocyanate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	99.638, 93.222, 51.524
Unit cell angles	90.00, 93.19, 90.00

Refinement procedure

Resolution	41.800 - 2.030
R-factor	0.2192
Rwork	0.217
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yaw
RMSD bond length	0.011
RMSD bond angle	1.280
Data reduction software	pointless
Data scaling software	pointless
Phasing software	MOLREP
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.610	2.080
High resolution limit [Å]	2.030	2.030
Rmerge	0.111	1.051
Rpim	0.047	0.624
Number of reflections	29753	1684
<I/σ(I)>	8.1	1.2
Completeness [%]	98.1
Redundancy	6.7
CC(1/2)	0.998	0.653

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Tris-HCl 0.1M pH 7.5, PEG4000 18%