7BIC

Crystal structure of human GSTA1-1 bound to allyl-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	2020-01-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	100.110, 94.650, 104.510
Unit cell angles	90.00, 92.01, 90.00

Refinement procedure

Resolution	47.330 - 2.460
R-factor	0.2324
Rwork	0.230
R-free	0.27690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yaw
RMSD bond length	0.011
RMSD bond angle	1.307
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]	47.330	2.600
High resolution limit [Å]	2.460	2.460
Rmerge	0.200	1.300
Number of reflections	35305	5550
<I/σ(I)>	9.11
Completeness [%]	99.0	97.5
Redundancy	7.09
CC(1/2)	0.997	0.880

Crystallization Conditions

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