6I7N

Trypanothione Reductase from Leismania infantum in complex with TRL156

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979260
Spacegroup name	P 21 21 21
Unit cell lengths	94.184, 106.387, 186.548
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.680 - 3.300
R-factor	0.23825
Rwork	0.237
R-free	0.27323
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jk6
RMSD bond length	0.008
RMSD bond angle	1.606
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.680	3.560
High resolution limit [Å]	3.300	3.300
Rpim	0.070	0.390
Number of reflections	23420
<I/σ(I)>	5.2
Completeness [%]	81.7
Redundancy	3.3	2.6
CC(1/2)	0.990	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	2.2M ammonium sulphate, 0.1M Tris-HCl pH 8-8.5