6OEY

Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(Pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole

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	117.360, 117.360, 224.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.000 - 2.100
R-factor	0.1777
Rwork	0.176
R-free	0.20660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nev
RMSD bond length	0.013
RMSD bond angle	1.123
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.000	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	91815	8473
<I/σ(I)>	13.5
Completeness [%]	99.0
Redundancy	13.2
CC(1/2)	0.999	0.598

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 2weeks