6YAW

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

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)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	99.783, 94.199, 51.533
Unit cell angles	90.00, 93.11, 90.00

Refinement procedure

Resolution	47.100 - 2.190
R-factor	0.1964
Rwork	0.194
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k3o
RMSD bond length	0.009
RMSD bond angle	0.949
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.100	2.260
High resolution limit [Å]	2.190	2.190
Rmerge	0.091	0.756
Rmeas	0.098	0.822
Rpim	0.037	0.318
Number of reflections	24071	1880
<I/σ(I)>	10.1	2.3
Completeness [%]	98.7
Redundancy	7
CC(1/2)	1.000	0.900

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%