3U8K

Crystal structure of the acetylcholine binding protein (AChBP) from Lymnaea stagnalis in complex with NS3573 (1-(5-ethoxypyridin-3-yl)-1,4-diazepane)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-2
Synchrotron site	MAX II
Beamline	I911-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-29
Detector	MAR CCD 165 mm
Spacegroup name	P 21 21 2
Unit cell lengths	235.410, 273.160, 73.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.510 - 2.470
R-factor	0.2
Rwork	0.196
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1UW6: PENTAMER CHAIN A-E
RMSD bond length	0.008
RMSD bond angle	1.011
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.514	2.610
High resolution limit [Å]	2.470	2.470
Rmerge	0.097	0.355
Number of reflections	168353
<I/σ(I)>	6.4	2
Completeness [%]	99.1	98.1
Redundancy	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8	293	50mM Tris, 2.0M Ammonium sulfate, 2% PEG 400, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K