4ZRU

X-ray crystal structure of Lymnaea stagnalis acetylcholine binding protein (Ls-AChBP) in complex with 3-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine (TI-5180)

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	2010-08-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	92.910, 108.870, 122.700
Unit cell angles	90.00, 95.31, 90.00

Refinement procedure

Resolution	90.000 - 1.900
R-factor	0.1726
Rwork	0.171
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 4ZJT & 4ZK1
RMSD bond length	0.007
RMSD bond angle	1.095
Data reduction software	xia2
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	92.511		1.900
High resolution limit [Å]	1.854	8.270	1.854
Rmerge	0.060	0.022	0.698
Rmeas	0.066	0.025	0.801
Total number of observations	1095391
Number of reflections	203061	2394	12965
<I/σ(I)>	17.62	48.07	1.89
Completeness [%]	98.1	99	84.9
Redundancy	7.5

Crystallization Conditions

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