6T95

Trypanothione Reductase from Leismania infantum in complex with 4a

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	2016-12-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979260
Spacegroup name	P 41 21 2
Unit cell lengths	103.500, 103.500, 192.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.190 - 2.500
R-factor	0.2209
Rwork	0.220
R-free	0.24740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jk6
RMSD bond length	0.003
RMSD bond angle	1.235
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.7.3)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.290	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.097	0.582
Rmeas	0.106	0.645
Rpim	0.042	0.269
Number of reflections	36767	4081
<I/σ(I)>	9.6
Completeness [%]	99.5	99.3
Redundancy	5.9	5.1
CC(1/2)	0.996	0.904

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