4ACS

Crystal structure of mutant GST A2-2 with enhanced catalytic efficiency with azathioprine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-14
Spacegroup name	P 1 21 1
Unit cell lengths	48.660, 94.800, 113.720
Unit cell angles	90.00, 92.77, 90.00

Refinement procedure

Resolution	40.000 - 2.100
R-factor	0.26425
Rwork	0.261
R-free	0.32107
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wju
RMSD bond length	0.010
RMSD bond angle	1.575
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.000	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.120	0.290
Number of reflections	55710
<I/σ(I)>	5.1	2.6
Completeness [%]	93.0	77
Redundancy	3.2	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8		CRYSTALS WERE GROWN BY HANING DROP METHOD BY MIXING EQUAL VOLUMES (4 UL) OF PROTEIN (10 MG/ML)AND GLUTATHIONE S-CONJUGATE (5 MM) MIXTURE AND RESERVOIR SOLUTION CONTAINING 9-14% PEG 4000 AND 2 MM DTT IN 100 MM TRIS-HCL (PH 7.8) WITH ADDITIONAL OCTYL D-BETA- GLUCOPYRANOSIDE TO A FINAL CONCENTRATION OF 0.1% (W/V)