6MHC

Glutathione S-Transferase Omega 1 bound to covalent inhibitor 37

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2018-06-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	59.735, 70.780, 60.553
Unit cell angles	90.00, 114.08, 90.00

Refinement procedure

Resolution	43.570 - 2.000
R-factor	0.177
Rwork	0.174
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yqu
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	2.000	2.000
Number of reflections	31596
<I/σ(I)>	10	2
Completeness [%]	100.0	100
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	100 mM MES pH 6.5, 30% PEG-3350, 3% (+/-)-2-methyl-2,4-pentanediol