6T98

Trypanothione Reductase from Leishmania infantum in complex with 9a

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	103.430, 103.430, 192.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.380 - 3.000
R-factor	0.217
Rwork	0.215
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jk6
RMSD bond length	0.007
RMSD bond angle	1.511
Data reduction software	MOSFLM
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]	68.380	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.172	0.665
Rmeas	0.192	0.733
Rpim	0.081	0.298
Number of reflections	21445	3411
<I/σ(I)>	5.6
Completeness [%]	98.9	99.5
Redundancy	5.3	5.7
CC(1/2)	0.965	0.831

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