5DAK

Crystal Structure of human Glutathione Transferase Pi complexed with a metalloid in the absence of Glutathione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-23
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.96
Spacegroup name	C 1 2 1
Unit cell lengths	74.629, 95.509, 68.247
Unit cell angles	90.00, 98.26, 90.00

Refinement procedure

Resolution	46.902 - 2.110
R-factor	0.1594
Rwork	0.157
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gss
RMSD bond length	0.012
RMSD bond angle	1.421
Data scaling software	Aimless (0.5.4)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.750	47.750	2.180
High resolution limit [Å]	2.110	8.970	2.110
Rmerge	0.130	0.066	0.497
Rpim	0.039	0.020	0.224
Total number of observations	297531	4145	3499
Number of reflections	50403
<I/σ(I)>	11	19.9	2.5
Completeness [%]	94.5	99.4	33.5
Redundancy	11.6	11	4.7
CC(1/2)	0.996	0.998	0.679

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100MM MES, PH 6.0, 28% (W/V) PEG 8000, 20MM CACL2 10MM DTT. Soaked in 2mM PAO dissolved in DMSO