5DDL

Crystal Structure of WT Human Glutathione Transferase Pi soaked with a metalloid then back-soaked with 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	77.665, 89.795, 68.854
Unit cell angles	90.00, 98.08, 90.00

Refinement procedure

Resolution	37.496 - 1.980
R-factor	0.1401
Rwork	0.138
R-free	0.17800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gss
RMSD bond length	0.012
RMSD bond angle	1.346
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.3)
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.900	46.900	2.030
High resolution limit [Å]	1.980	9.070	1.980
Rmerge	0.061	0.027	0.286
Rpim	0.016	0.008	0.079
Total number of observations	488857	4784	30648
Number of reflections	32553
<I/σ(I)>	27	64.1	7.4
Completeness [%]	99.9	99.1	98.8
Redundancy	15	13.2	13.7
CC(1/2)	1.000	1.000	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	100MM MES, PH 6.0, 28% (W/V) PEG 8000, 20MM CACL2, 10MM DTT. Soaked in 2mM PAO dissolved in DMSO, Then back soaked in 10mM GSH after 2 days