2C3T

Human glutathione-S-transferase T1-1, W234R mutant, apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2004-04-20
Detector	ADSC CCD
Spacegroup name	P 21 21 2
Unit cell lengths	164.524, 111.822, 55.924
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.360 - 2.400
R-factor	0.216
Rwork	0.213
R-free	0.26700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c3q
RMSD bond length	0.020
RMSD bond angle	1.233
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.120	0.610
Number of reflections	33761
<I/σ(I)>	10.4	2.3
Completeness [%]	86.5	87
Redundancy	1.5	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8		HANGING-DROP VAPOR-DIFFUSION TECHNIQUE. 5 MICROLITRES OF RESERVOIR SOLUTION [35% (V/V) PEG 3350, 200 MM MG(NO3)2, AND 2 MM DITHIOTHREITOL] WERE MIXED WITH 5 MICROLITRES OF PROTEIN SOLUTION (10 MG/ML IN 10 MM TRIS-HCL PH 7.8, 15 % GLYCEROL) AND 1 MICROLITRE OF 100 MM CACL2