6H12

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)methoxy)methyl)pyridin-2-yl)urea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.872600
Spacegroup name	P 21 21 21
Unit cell lengths	91.270, 105.090, 149.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.840 - 2.200
R-factor	0.1722
Rwork	0.171
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xi4
RMSD bond length	0.009
RMSD bond angle	0.963
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]	19.840	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.092	0.587
Number of reflections	73534	3584
<I/σ(I)>	13.6	2.8
Completeness [%]	99.6	99.78
Redundancy	5.7	6.3
CC(1/2)	0.999	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	30% PEG 200/50 mM MES pH 6.0