6TD2

Mus musculus Acetylcholinesterase in complex with N-(2-(diethylamino)ethyl)-1-(4-(trifluoromethyl)phenyl)methanesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-5
Synchrotron site	MAX II
Beamline	I911-5
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.041
Spacegroup name	P 21 21 21
Unit cell lengths	78.957, 111.957, 227.429
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.851 - 2.800
R-factor	0.175365448692
Rwork	0.175
R-free	0.21525
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jo6
RMSD bond length	0.008
RMSD bond angle	0.994
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.900	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.093	0.494
Number of reflections	50138	7255
<I/σ(I)>	13.4
Completeness [%]	99.5
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	30 % (w/v) PEG750MME 0.1 M HEPES pH 7.0