4WV9

Crystal structure of acetylcholine binding protein (AChBP) from Aplysia Californica in complex with click chemistry compound (3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane

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]	77
Detector technology	CCD
Collection date	2010-07-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	87.014, 115.391, 130.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.085 - 2.000
R-factor	0.1844
Rwork	0.182
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.046
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.096	0.057	0.550
Total number of observations	904966
Number of reflections	88913
<I/σ(I)>	9.6
Completeness [%]	100.0	99.9	100
Redundancy	10.2	9.7	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	297	0.1 M Sodium citrate tribasic dihydrate, pH 5.6, 20% v/v 2-Propanol, 20% w/v Polyethylene glycol 4000