8Q1M

Aplysia californica acetylcholine-binding protein in complex with Spiroimine (+)-4 R

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-24
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9334
Spacegroup name	P 21 21 21
Unit cell lengths	87.977, 114.995, 129.956
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.180 - 2.000
R-factor	0.17295
Rwork	0.171
R-free	0.20604
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.472
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.180	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.079	0.878
Rmeas	0.086	0.959
Rpim	0.034	0.383
Total number of observations		27930
Number of reflections	89606	4509
<I/σ(I)>	15.5	1.8
Completeness [%]	100.0
Redundancy	6.2	6.2
CC(1/2)	0.999	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	17% polyethylene glycol 4K (w/v), 0.1 M TRIS-HCL pH 7.5, 0.2 M sodium citrate pH 6.0, 10% glycerol 10% (v/v)