5BP0

X-ray crystal structure of Lymnaea stagnalis acetylcholine binding protein (Ls-AChBP) in complex with 5-Fluoronicotine (TI-4650)

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]	88
Detector technology	CCD
Collection date	2011-05-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	82.470, 129.040, 122.430
Unit cell angles	90.00, 106.28, 90.00

Refinement procedure

Resolution	55.160 - 2.400
R-factor	0.2
Rwork	0.198
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 4ZJT & 4ZK1
RMSD bond length	0.010
RMSD bond angle	1.272
Data reduction software	xia2
Data scaling software	xia2 (0.3.3.3)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.160	55.160	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.095	0.047	0.800
Rpim		0.019	0.351
Total number of observations		7933	44986
Number of reflections	95633
<I/σ(I)>	15.9	40.7	2.7
Completeness [%]	99.6	98.8	98.2
Redundancy	7.6	7.1	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.26 M ammonium phosphate, 35% glycerol