6ER5

X-ray structure of Trypanothione Reductase from Leishmania infantum in complex with 2-(diethylamino)ethyl 4-((3-(4-nitrophenyl)-3-oxopropyl)amino)benzoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.073
Spacegroup name	P 41 21 2
Unit cell lengths	103.330, 103.330, 191.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.010 - 3.370
R-factor	0.20553
Rwork	0.203
R-free	0.26495
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jk6
RMSD bond length	0.008
RMSD bond angle	1.424
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.010	3.450
High resolution limit [Å]	3.370	3.370
Rmerge	0.200
Number of reflections	15365	1114
<I/σ(I)>	16.45	2.4
Completeness [%]	99.9	99.6
Redundancy	25.38	26.29
CC(1/2)	0.999	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Ammonium sulfate 1.4-1.7 M, TRIS-HCl buffer pH=8.0-8.7