5BRX

X-ray crystal structure of Aplysia californica (Ac-AChBP) in complex with 2-pyridyl azatricyclo[3.3.1.13,7]decane; 2-pyridylazaadamantane; 2-Aza (TI-8480)

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	2010-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 41
Unit cell lengths	98.297, 98.297, 270.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.149 - 2.050
R-factor	0.1975
Rwork	0.197
R-free	0.23460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ensemble of 2byn 2byr 2bys and 2pgz
RMSD bond length	0.007
RMSD bond angle	1.172
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	2.090
High resolution limit [Å]	2.050	5.560	2.050
Rmerge	0.156	0.049	0.800
Total number of observations	2019957
Number of reflections	159523
<I/σ(I)>	5.5
Completeness [%]	100.0	100	100
Redundancy	12.7	15.1	8.6

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