2VJA

Torpedo Californica Acetylcholinesterase In Complex With A Non Hydrolysable Substrate Analogue, 4-Oxo-N,N,N- Trimethylpentanaminium - Orthorhombic space group - Dataset A at 100K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2006-09-21
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	91.820, 107.570, 151.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.410 - 2.300
R-factor	0.195
Rwork	0.195
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w75
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CNS
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.080	0.470
Number of reflections	67116
<I/σ(I)>	19.1	4.5
Completeness [%]	99.9	99.8
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6	277	32% PEG200, 150MM MES, PH6, 4 DEG. C. 2 HOURS SOAKING IN MOTHER LIQUOR SOLUTION CONTAINING 0.5 MM OTMA, pH 6.0