6T97

Trypanothione Reductase from Leismania infantum in complex with TRL190

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	2017-10-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979260
Spacegroup name	P 41 21 2
Unit cell lengths	103.110, 103.110, 191.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.100 - 2.800
R-factor	0.2069
Rwork	0.204
R-free	0.25760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jk6
RMSD bond length	0.006
RMSD bond angle	1.440
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.100	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.089	0.736
Rmeas	0.095	0.791
Rpim	0.035	0.286
Number of reflections	26273	3759
<I/σ(I)>	10.9
Completeness [%]	99.9	99.9
Redundancy	7.2	7.5
CC(1/2)	0.998	0.943

Crystallization Conditions

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