6ZLP

Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 4-Aminopiazthiole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-24
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	143.038, 101.807, 58.515
Unit cell angles	90.00, 112.95, 90.00

Refinement procedure

Resolution	37.003 - 2.150
R-factor	0.1797
Rwork	0.179
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v6o
RMSD bond length	0.004
RMSD bond angle	0.634
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.800	2.220
High resolution limit [Å]	2.150	2.150
Rmerge	0.072	0.638
Number of reflections	41931	3658
<I/σ(I)>	11.4	2.2
Completeness [%]	99.8
Redundancy	4.8
CC(1/2)	0.998	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	294	PEG 3350 20%, potassium iodide 0.2, BisTris 0.1M, 5mM DTT