7AIS

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

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	2015-02-16
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 21
Unit cell lengths	91.899, 106.755, 150.707
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.157 - 1.750
R-factor	0.1884
Rwork	0.187
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xi4
RMSD bond length	0.008
RMSD bond angle	1.061
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]	46.200	1.840
High resolution limit [Å]	1.750	1.750
Rmerge	0.069	0.996
Number of reflections	149119	13240
<I/σ(I)>	13.2
Completeness [%]	99.6	99.5
Redundancy	5.5	5.5
CC(1/2)	0.999	0.776

Crystallization Conditions

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