2C4J

Human glutathione-S-transferase M2-2 T210S mutant in complex with glutathione-styrene oxide conjugate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2003-09-21
Detector	ADSC CCD
Spacegroup name	P 1 21 1
Unit cell lengths	62.176, 67.768, 115.705
Unit cell angles	90.00, 99.06, 90.00

Refinement procedure

Resolution	30.000 - 1.350
R-factor	0.195
Rwork	0.194
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gtu
RMSD bond length	0.008
RMSD bond angle	1.161
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	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.080	0.850
Number of reflections	194076
<I/σ(I)>	23	2.8
Completeness [%]	98.2	87.8
Redundancy	3.2	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8		HANGING DROP VAPOUR TECHNIQUE. 5 MICRLITRES OF PROTEIN AT 10MG/ML IN 20 MM TRIS-HCL, PH 8.0 WERE MIXED WITH 5 MICROLITRES OF RESERVOIR SOLUTION CONTAINING 100 MM TRIS-HCL, PH 7.8, 2MM DTT, 25% PEG 4000 AND 1 MICROLITRE OF 20MM GLUTATHIONE CONJUGATE WITH STYRENE OXIDE