6OEZ

Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-N-(Cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrro-lidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-24
Detector	DECTRIS EIGER R 1M
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	117.526, 117.526, 224.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.100 - 2.500
R-factor	0.218
Rwork	0.217
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nev
RMSD bond length	0.003
RMSD bond angle	0.647
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.100	2.590
High resolution limit [Å]	2.500	2.500
Rpim		0.745
Number of reflections	55114	5386
<I/σ(I)>	9.96
Completeness [%]	99.0
Redundancy	12.4
CC(1/2)	0.993

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); crystal grew within 2weeks