6OEX

Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor 3-(2-{1-[2-(Piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3- thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	117.190, 117.190, 224.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.400 - 2.100
R-factor	0.1765
Rwork	0.176
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nev
RMSD bond length	0.003
RMSD bond angle	0.622
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.400	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	90546	7051
<I/σ(I)>	16.9
Completeness [%]	96.0
Redundancy	13.2
CC(1/2)	0.999	0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	2 microL of protein were mixed with 2 microL of well solution (500 microL; 0.1 M HEPES, pH 7.5, 2.2 M (NH4)2SO4). Crystals grew within 2 weeks.