5OV9

Crystal structure of Acetylcholinesterase in complex with Crystal Violet

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	2008-02-27
Detector	MARRESEARCH
Wavelength(s)	1.038050
Spacegroup name	P 21 21 21
Unit cell lengths	79.630, 113.890, 226.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.106 - 2.400
R-factor	0.1593
Rwork	0.159
R-free	0.19530
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1j06
RMSD bond length	0.012
RMSD bond angle	1.364
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.106	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.048	0.494
Rmeas	0.054	0.564
Number of reflections	80635
<I/σ(I)>	16.39
Completeness [%]	98.2
Redundancy	4.1	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	277	30% (v/v) polyethylene glycol 750 monomethylether, 100 mM HEPES, pH 7.1