22FE

Crystal structure of thioredoxin gluthathione reductase from Schistosoma japonicum with the U597C mutation in complex with GSH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-18
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	84.560, 87.580, 185.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.928 - 2.120
Rwork	0.209
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.784
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.928	2.180
High resolution limit [Å]	2.120	2.120
Number of reflections	78985	76731
<I/σ(I)>	14.5
Completeness [%]	100.0
Redundancy	12.8
CC(1/2)	0.998	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	4% Tacsimate (pH 6.5-8.0) and 15-20% PEG 3350