5O84

Glutathione S-transferase Tau 23 (partially oxidized)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-06
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	85.165, 50.740, 57.167
Unit cell angles	90.00, 112.47, 90.00

Refinement procedure

Resolution	30.260 - 1.880
R-factor	0.1827
Rwork	0.181
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vo4
RMSD bond length	0.009
RMSD bond angle	1.015
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.640	42.640	1.840
High resolution limit [Å]	1.800	9.010	1.800
Rmerge	0.053	0.025	0.668
Rmeas	0.063	0.030	0.905
Rpim	0.034	0.017	0.603
Total number of observations	65778	505	1275
Number of reflections	19633
<I/σ(I)>	15.5	52	1.2
Completeness [%]	93.7	91.9	52.2
Redundancy	3.4	3	2
CC(1/2)	0.999	0.999	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.16 M MgCl2, 0.08 M Tris-HCl pH 8.5, 24% PEG 4000, 20% glycerol