4ZK4

Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 3 nicotinic acetylcholine receptor in complex with 7-(5-isopropoxy-pyridin-3-yl)-1-methyl-1,7-diaza-spiro[4.4]nonane

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	88
Detector technology	CCD
Collection date	2011-12-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999
Spacegroup name	P 1 21 1
Unit cell lengths	70.662, 78.205, 120.465
Unit cell angles	90.00, 94.97, 90.00

Refinement procedure

Resolution	49.135 - 1.901
R-factor	0.1826
Rwork	0.181
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 2BYN 2byp 2byr 2bys 2pgz 3c79 3c84
RMSD bond length	0.014
RMSD bond angle	1.318
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.086	0.044	0.584
Total number of observations	812969
Number of reflections	110948
<I/σ(I)>	13.9
Completeness [%]	99.7	99.9	95.9
Redundancy	7.3	7.4	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1.7% PEG400, 0.085 M HEPES sodium, pH 7.5, 1.7 M ammonium sulfate, 15% glycerol