8PL1

Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 2.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-27
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92819
Spacegroup name	P 1 21 1
Unit cell lengths	62.570, 104.040, 135.250
Unit cell angles	90.00, 91.86, 90.00

Refinement procedure

Resolution	57.470 - 2.460
R-factor	0.1971
Rwork	0.194
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	xia2
Data scaling software	xia2
Phasing software	DIMPLE
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.470	2.548
High resolution limit [Å]	2.460	2.460
Number of reflections	61995	11535
<I/σ(I)>	7.92
Completeness [%]	98.2
Redundancy	1.9
CC(1/2)	0.958	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M Calcium chloride dihydrate, 0.1 M Magnesium chloride hexahydrate, 0.1 M PIPES pH 7.0 and 22.5 % v/v PEG Smear Medium