8PLM

Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 23.

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	C 1 2 1
Unit cell lengths	145.989, 103.984, 62.220
Unit cell angles	90.00, 113.32, 90.00

Refinement procedure

Resolution	57.140 - 1.950
R-factor	0.2238
Rwork	0.222
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.940
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]	57.140	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	61549	6042
<I/σ(I)>	12.91
Completeness [%]	99.0
Redundancy	1.9
CC(1/2)	0.999	0.728

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