7AIX

Crystal structure of Torpedo Californica acetylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-16
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9679
Spacegroup name	P 31 2 1
Unit cell lengths	112.838, 112.838, 136.765
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.012 - 1.860
R-factor	0.178
Rwork	0.177
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xi4
RMSD bond length	0.008
RMSD bond angle	0.853
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]	46.012	1.930
High resolution limit [Å]	1.860	1.860
Rmerge	0.039	0.766
Number of reflections	83186	8635
<I/σ(I)>	13.9	1.7
Completeness [%]	98.0
Redundancy	3
CC(1/2)	0.999	0.770

Crystallization Conditions

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