1M9B

Crystal structure of the 26 kDa glutathione S-transferase from Schistosoma japonicum complexed with gamma-glutamyl[S-(2-iodobenzyl)cysteinyl]glycine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	90
Detector technology	CCD
Collection date	1996-07-23
Detector	ADSC QUANTUM 4
Wavelength(s)	0.914
Spacegroup name	P 63 2 2
Unit cell lengths	116.567, 116.567, 78.748
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.000 - 2.600
Rwork	0.231
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gta
RMSD bond length	0.007
RMSD bond angle	21.400 *
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]	26.000 *	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.078 *	0.689 *
Total number of observations	56234 *
Number of reflections	9743
<I/σ(I)>	21.6	2.4
Completeness [%]	96.2	89.4
Redundancy	5.8	4.6

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)