5TVC

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 (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine (TI-5312)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	90
Detector technology	CCD
Collection date	2016-05-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	69.854, 78.040, 120.569
Unit cell angles	90.00, 95.03, 90.00

Refinement procedure

Resolution	48.850 - 1.926
R-factor	0.1904
Rwork	0.189
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5syo
RMSD bond length	0.011
RMSD bond angle	1.162
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11rc3_2545)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.850	50.000	1.960
High resolution limit [Å]	1.930	5.240	1.930
Rmerge	0.075	0.034	0.549
Total number of observations	733064
Number of reflections	97444
<I/σ(I)>	10.1
Completeness [%]	100.0	100	100
Redundancy	7.5	7.5	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	313	1.7% PEG 400, 0.085 M HEPES - Na pH 7.5, 1.7 M Ammonium Sulfate, 15% Glycerol