7AIW

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.87260
Spacegroup name	P 21 21 21
Unit cell lengths	91.930, 106.510, 150.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.081 - 1.900
R-factor	0.1912
Rwork	0.190
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xi4
RMSD bond length	0.007
RMSD bond angle	0.975
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	1.960
High resolution limit [Å]	1.890	1.890
Rmerge	0.072	0.702
Number of reflections	115995	11815
<I/σ(I)>	10.21	1.8
Completeness [%]	97.6
Redundancy	3.4	3.4
CC(1/2)	0.998	0.807

Crystallization Conditions

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