8GYD

Structure of Schistosoma japonicum Glutathione S-transferase bound with the ligand complex of 16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976
Spacegroup name	P 65
Unit cell lengths	64.149, 64.149, 227.652
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	16.900 - 1.700
R-factor	0.1943
Rwork	0.193
R-free	0.21520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m9b
RMSD bond length	0.008
RMSD bond angle	0.920
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (3-FEB-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.550	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	56854	2979
<I/σ(I)>	36.2
Completeness [%]	98.1
Redundancy	20.6
CC(1/2)	1.000	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	49% Saturated ammonium sulfate, 0.3 M Sodium acetate, pH 5.6, 2% ethanol, 10 mM DTT