7B38

Torpedo californica acetylcholinesterase complexed with Mg+2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	155
Detector technology	CCD
Collection date	2001-01-12
Detector	ADSC QUANTUM 1
Wavelength(s)	0.93
Spacegroup name	P 32 2 1
Unit cell lengths	138.217, 138.217, 71.376
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.830 - 1.850
R-factor	0.2041
Rwork	0.202
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ea5
RMSD bond length	0.007
RMSD bond angle	0.811
Data reduction software	DENZO (V1.0)
Data scaling software	SCALEPACK (V1.0)
Phasing software	MERLOT (V1.0)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.830	1.870
High resolution limit [Å]	1.850	1.860
Number of reflections	69953	9954
<I/σ(I)>	10.6	2.5
Completeness [%]	99.7	99.94
Redundancy	2
CC(1/2)	0.850	0.300

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	293	Mixing 2 uL of protein (10-13 mg/mL in 0.1 M NaCl/0.1 M 2-morpholinoethanesulfonic acid (MES)/0.02% sodium azide, pH 5.8) with 2 uL of precipitant solution (0.2 M magnesium acetate/10-15% (v/v) polyethylene glycol (PEG) 5000 monomethyl ether, 0.1 M MES, pH 6.5), thus yielding crystals of the Mg+2/TcAChE complex