5BW2

X-ray crystal structure of Aplysia californica acetylcholine binding protein (Ac-AChBP) Y55W in complex with 2-Pyridin-3-yl-1-aza-bicyclo[2.2.2]octane; 2-(3-pyridyl)quinuclidine; 2-PQ (TI-4699)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	88
Detector technology	CCD
Collection date	2010-02-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9999
Spacegroup name	C 1 2 1
Unit cell lengths	163.740, 84.400, 119.660
Unit cell angles	90.00, 130.80, 90.00

Refinement procedure

Resolution	61.980 - 2.270
R-factor	0.186
Rwork	0.184
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ENSEMBLE OF 2BYN 2byr 2bys AND 2PGZ
RMSD bond length	0.004
RMSD bond angle	0.738
Data scaling software	xia2 (0.3.3.3)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.980	2.330
High resolution limit [Å]	2.270	2.270
Rmerge	0.107	0.757
Number of reflections	57146
<I/σ(I)>	14.5	2.8
Completeness [%]	99.9	100
Redundancy	7.5	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.7% PEG 400, 0.085 M HEPES - Na pH 7.5, 1.7 M Ammonium Sulfate, 15% Glycerol