6H13

Crystal structure of TcACHE complexed to1-(4-((Methyl((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)pyridin-2-yl)-3-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-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)	0.87
Spacegroup name	P 21 21 21
Unit cell lengths	91.740, 105.460, 150.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.930 - 2.800
R-factor	0.1973
Rwork	0.197
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xi4
RMSD bond length	0.008
RMSD bond angle	1.028
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]	19.930	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.138	0.680
Number of reflections	36481	3584
<I/σ(I)>	10.4	2.3
Completeness [%]	99.3	99.64
Redundancy	5	3.8
CC(1/2)		0.995

Crystallization Conditions

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