1C72

TYR115, GLN165 AND TRP209 CONTRIBUTE TO THE 1,2-EPOXY-3-(P-NITROPHENOXY)PROPANE CONJUGATING ACTIVITIES OF GLUTATHIONE S-TRANSFERASE CGSTM1-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	287
Detector technology	IMAGE PLATE
Collection date	1998-07-15
Detector	RIGAKU
Spacegroup name	C 2 2 21
Unit cell lengths	125.600, 136.650, 125.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.000 - 2.800
R-factor	0.19
Rwork	0.190
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gsu
RMSD bond length	0.014
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.000	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.090 *
Total number of observations	66453 *
Number of reflections	25597
<I/σ(I)>	14.6	3.17
Completeness [%]	86.6 *	89.2
Redundancy	2.6	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5	18 *	pH 7.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	13 (mg/ml)
2	1	drop	GS-EPNP	40 (mM)
3	1	drop	Tris-H2SO4	50 (mM)
4	1	reservoir	sodium acetate	0.1 (M)
5	1	reservoir	ammonium acetate	0.3 (M)
6	1	reservoir	PEG4000	26 (%(w/v))