6H14

Crystal structure of TcACHE complexed to 1-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)pyridin-2-yl)urea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-22
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	91.591, 107.926, 150.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.490 - 1.860
R-factor	0.1784
Rwork	0.177
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xi4
RMSD bond length	0.008
RMSD bond angle	1.006
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.490	1.930
High resolution limit [Å]	1.860	1.860
Rmerge	0.093	0.964
Rmeas	0.103	1.080
Number of reflections	123623	11772
<I/σ(I)>	10.3	1.7
Completeness [%]	98.4	95.13
Redundancy	4.6	4.8
CC(1/2)	0.997	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	50 mM Mes pH 6.0, 30% PEG 2000