8PF3

Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	100.703, 63.742, 170.096
Unit cell angles	90.00, 97.75, 90.00

Refinement procedure

Resolution	168.540 - 2.150
R-factor	0.1813
Rwork	0.179
R-free	0.22408
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.540
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	168.540	2.280
High resolution limit [Å]	2.150	2.150
Number of reflections	117489	18906
<I/σ(I)>	10.37	2.25
Completeness [%]	99.7
Redundancy	6
CC(1/2)	0.996	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	13-15% PEG3350, 22-24% MPD, 40 mM imidazole pH 7.5, 50 mM NaBr