5BWB

ACETYLCHOLINESTERASE (E.C. 3.1.1.7) FROM TORPEDO CALIFORNICA IN COMPLEX WITH THE BIS-IMIDAZOLIUM OXIME 2BIM-7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-18
Detector	BRUKER SMART 6000
Wavelength(s)	1.54
Spacegroup name	P 31 2 1
Unit cell lengths	112.303, 112.303, 137.114
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.150 - 2.570
R-factor	0.21032
Rwork	0.209
R-free	0.24197
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ace
RMSD bond length	0.009
RMSD bond angle	2.169
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	AMoRE
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.150	2.660
High resolution limit [Å]	2.570	2.570
Rmerge		0.406
Number of reflections	32414
<I/σ(I)>	17.18	5.59
Completeness [%]	100.0	100
Redundancy	13.58	13.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	277	Drop solution contained 36% PEG 200, 0.2 M MES buffer pH 5.7, 20 mM 2BIM-7. Reservoir solution contained 35% PEG 200.