5BWC

ACETYLCHOLINESTERASE (E.C. 3.1.1.7) FROM TORPEDO CALIFORNICA IN COMPLEX WITH THE BIS-PYRIDINIUM OXIME ORTHO-7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2007-06-19
Detector	BRUKER SMART 6000
Wavelength(s)	1.54
Spacegroup name	P 31 2 1
Unit cell lengths	112.152, 112.152, 137.328
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.040 - 2.450
R-factor	0.24269
Rwork	0.241
R-free	0.26641
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ace
RMSD bond length	0.008
RMSD bond angle	1.289
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]	28.040	2.540
High resolution limit [Å]	2.450	2.450
Rmerge		0.457
Number of reflections	37229
<I/σ(I)>	9.31	4.05
Completeness [%]	99.9	100
Redundancy	8.85	7.83

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	Drop solution contained 36% PEG 200, 0.2 M MES pH 5.8, 20 mM Ortho-7. Reservoir solution contained 35% PEG 200.