6RB5

Trypanothione reductase in complex with 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976254
Spacegroup name	P 21 21 21
Unit cell lengths	63.073, 132.622, 161.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	102.378 - 1.977
R-factor	0.18427
Rwork	0.183
R-free	0.20659
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wba
RMSD bond length	0.008
RMSD bond angle	1.370
Data reduction software	XDS (Jan 26, 2018 (BUILT 20180126))
Data scaling software	Aimless (0.7.1)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.378	2.012
High resolution limit [Å]	1.977	1.977
Rmerge	0.071	0.786
Rmeas	0.078	0.871
Number of reflections	94907	4693
<I/σ(I)>	13.276	1.1
Completeness [%]	99.7	99.9
Redundancy	5.5	5.4
CC(1/2)	0.999	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	294.15	SEEDING IN 0,1 M Hepes pH 6.8; 2.1 M Ammonium Sulphate