2C58

Torpedo californica acetylcholinesterase in complex with 20mM acetylthiocholine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-02-10
Detector	ADSC CCD
Spacegroup name	P 31 2 1
Unit cell lengths	113.350, 113.350, 138.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.172
Rwork	0.172
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ea5
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.350
High resolution limit [Å]	2.300	2.300
Rmerge	0.050	0.470
Number of reflections	49453
<I/σ(I)>	22.63	4.43
Completeness [%]	99.7	100
Redundancy	7.14	7.31

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6	277	32% PEG200, 150MM MES, PH6, 4DEG. C. THE CRYSTAL UNDERWENT 9 SUCCESSIVE SOAKINGS OF 1 HOUR PLUS 1 SOAKING OF 10 MINUTES IN 200 MICROLITER FRESH MOTHER LIQUOR SOLUTIONS, CONTAINING 20MM OF THE SUBSTRATE ACETYLTHIOCHOLINE., pH 6.00