5KE4

Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 6 nicotinic acetylcholine receptor in complex with 2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)- N,N-dimethylethanamine (BPC)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	88
Detector technology	CCD
Collection date	2012-12-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	82.999, 118.782, 129.178
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.299 - 2.554
R-factor	0.1893
Rwork	0.187
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.965
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.299	50.000	2.600
High resolution limit [Å]	2.554	6.940	2.560
Rmerge	0.094	0.061	0.236
Number of reflections	41823
<I/σ(I)>	18.5
Completeness [%]	99.4	99.9	98.6
Redundancy	14	13.5	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	30% PEG 400, 0.1 M HEPES - Na pH 7.5, 0.2 M Magnesium Chloride