8QX2

Aplysia californica acetylcholine-binding protein in complex with racemic spiroimine (+)/(-)-4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.970800
Spacegroup name	P 21 21 21
Unit cell lengths	75.787, 123.632, 131.103
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.700 - 2.100
R-factor	0.17976
Rwork	0.179
R-free	0.20966
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.263
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.610	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.109	0.614
Rmeas	0.128	0.720
Rpim	0.065	0.369
Total number of observations	253219	15594
Number of reflections	72272	4374
<I/σ(I)>	8.7	2.1
Completeness [%]	99.7
Redundancy	3.5	3.6
CC(1/2)	0.993	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	10% polyethylene glycol 1500 (w/v), 0.1 M sodium citrate buffer pH 5.5, 24% isopropanol (v/v)