6G1W

Crystal structure of Torpedo Californica acetylcholinesterase in complex with 2-{1-[2-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1H-1,2,3-triazol-4-yl}-N-[4-(hydroxy)-3-methoxybenzyl]acetamide

Replaces:  6FOV

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	2015-04-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	91.820, 106.810, 151.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.700 - 1.900
R-factor	0.1896
Rwork	0.188
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xi4
RMSD bond length	0.007
RMSD bond angle	0.846
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]	45.700	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.128	1.286
Number of reflections	117742	11618
<I/σ(I)>	8.8	1
Completeness [%]	99.7	99.38
Redundancy	7.7	7.5
CC(1/2)	0.998	0.588

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	30% PEG 200/50 mM MES pH 6.0