6BTL

Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor RD117 1-[2-(Piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	93
Detector technology	PIXEL
Collection date	2016-12-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 43 21 2
Unit cell lengths	117.664, 117.664, 225.163
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.671 - 2.797
R-factor	0.1985
Rwork	0.197
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2woi
RMSD bond length	0.004
RMSD bond angle	0.985
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]	47.700	2.900
High resolution limit [Å]	2.797	2.797
Rmerge	0.137	1.609
Rmeas	0.146	1.728
Rpim	0.049	0.618
Number of reflections	39719	3684
<I/σ(I)>	16.8
Completeness [%]	99.4	95
Redundancy	8.6	7.2
CC(1/2)	0.998	0.423

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294	Adding 5 microL of 10 mM inhibitor in DMSO to 95 microL of protein solution (10mg/ml; 20 mM TRIS, pH8.0), then mixing 2 microL of protein solution with 2 microL of well solution (0.1 M HEPES, pH 7.5, 2.0 M (NH4)2SO4).