7AIU

Crystal structure of Torpedo Californica acetylcholinesterase in complex with 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	91.900, 105.670, 150.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.805 - 1.996
R-factor	0.2023
Rwork	0.201
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xi4
RMSD bond length	0.008
RMSD bond angle	1.081
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.805	2.050
High resolution limit [Å]	1.996	1.996
Rmerge	0.094	0.727
Number of reflections	99278	6971
<I/σ(I)>	8.9	1.8
Completeness [%]	99.1	95.4
Redundancy	4.4	4.3
CC(1/2)	0.997	0.817

Crystallization Conditions

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