4B85

Mus musculus Acetylcholinesterase in complex with 4-Chloranyl-N-(2- diethylamino-ethyl)-benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-15
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	79.527, 112.892, 226.496
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.189 - 2.100
R-factor	0.1773
Rwork	0.177
R-free	0.20590
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1j06
RMSD bond length	0.008
RMSD bond angle	1.119
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	PHENIX ((PHENIX.REFINE: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.200	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.050	0.420
Number of reflections	119406
<I/σ(I)>	18.7	4.5
Completeness [%]	99.8	99.8
Redundancy	5.8	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		27-31 % (W/V) PEG750MME, 0.1 M HEPES PH 7.0-7.1