4W63

TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-BENZOFURAN HYBRID INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-16
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	112.220, 112.220, 138.720
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.900 - 2.800
R-factor	0.195
Rwork	0.192
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ea5
RMSD bond length	0.013
RMSD bond angle	1.786
Data reduction software	MOSFLM (7.0.7)
Data scaling software	SCALA (3.3.2.1)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.220	2.950
High resolution limit [Å]	2.800	2.800
Rmerge		0.386
Number of reflections	22808
<I/σ(I)>	11.7	3.4
Completeness [%]	90.0	90.8
Redundancy	5	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	30% PRG200, 100mM MES