1M9A

Crystal structure of the 26 kDa glutathione S-transferase from Schistosoma japonicum complexed with S-hexylglutathione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	90
Detector technology	IMAGE PLATE
Collection date	1996-12-17
Detector	MARRESEARCH
Wavelength(s)	1.08
Spacegroup name	P 63 2 2
Unit cell lengths	114.993, 114.993, 78.352
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.900 * - 2.100
Rwork	0.200
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gta
RMSD bond length	0.007
RMSD bond angle	20.900 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.900 *	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.062 *	0.296 *
Total number of observations	80211 *
Number of reflections	17330
<I/σ(I)>	24	3.5
Completeness [%]	94.4	63.4
Redundancy	4.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	ammonium sulfate,ethanol, dithiothrietol, threalose, sodium acetate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	48-50 (%sat)
2	1	reservoir	ethanol	2 (%(v/v))
3	1	reservoir	sodium acetate	225 (mM)	pH5.6
4	1	reservoir	dithiothreitol	10 (mM)
5	1	reservoir	threalose	10 (mM)