7AIT

Crystal structure of Torpedo Californica acetylcholinesterase in complex with 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide

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	2014-02-10
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 21
Unit cell lengths	92.420, 106.850, 151.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.210 - 2.100
R-factor	0.191
Rwork	0.189
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xi4
RMSD bond length	0.008
RMSD bond angle	0.904
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]	50.000	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.072	0.650
Number of reflections	87818	6450
<I/σ(I)>	18.3	2.5
Completeness [%]	99.7
Redundancy	5.6
CC(1/2)	0.999	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	28-32% PEG 200 50mM MES