4TVK

TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A CHLOROTACRINE-JUGLONE 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	2014-05-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	111.940, 111.940, 137.191
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.770 - 2.300
R-factor	0.18739
Rwork	0.185
R-free	0.22533
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ea5
RMSD bond length	0.019
RMSD bond angle	1.965
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]	48.470	2.420
High resolution limit [Å]	2.300	2.300
Rmerge		0.300
Number of reflections	44676
<I/σ(I)>	8.1	4.1
Completeness [%]	100.0	99.99
Redundancy	6.2	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	30% PEG200, 100mM MES