5KZU

Crystal structure of an acetylcholine binding protein from Aplysia californica (Ac-AChBP) in complex with click chemistry compound 9-[[1-[8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]carbazole

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]	200
Detector technology	CCD
Collection date	2009-07-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 41 21 2
Unit cell lengths	98.330, 98.330, 268.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.320 - 2.300
R-factor	0.1957
Rwork	0.195
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2byr
RMSD bond length	0.009
RMSD bond angle	1.212
Data reduction software	HKL-2000
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (dev_2474)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.320	79.320	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.112	0.046	0.742
Rmeas	0.114	0.047	0.756
Rpim	0.022	0.009	0.142
Total number of observations	1638294	19658	119765
Number of reflections	59592
<I/σ(I)>	25.5	58.5	5.2
Completeness [%]	100.0	99.7	99.9
Redundancy	27.5	23.9	27.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	1.7% PEG 400, 0.085 M HEPES - Na pH 7.5, 1.7 M Ammonium Sulfate, 15% Glycerol