4FRR

X-ray structure of Acetylcholine binding protein from Aplysia californica in presence of 3-((S)-azetidin-2-ylmethoxy)-5-((1S,2R)-2-(2-methoxyethyl)cyclopropyl)pyridine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Detector technology	CCD
Collection date	2011-10-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	137.270, 139.735, 146.399
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	101.080 - 2.200
R-factor	0.1997
Rwork	0.197
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wn9
RMSD bond length	0.012
RMSD bond angle	1.757
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	200.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.096	0.031	0.849
Number of reflections	142663
<I/σ(I)>	7
Completeness [%]	99.8	99.5	98.7
Redundancy	7.2	7.1	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M Tris HCl,7.5, 15% PEG 4000 and 0.2M MgCl2 . , VAPOR DIFFUSION, HANGING DROP, temperature 293K