3U8M

Crystal structure of the acetylcholine binding protein (AChBP) from Lymnaea stagnalis in complex with NS3920 (1-(6-bromopyridin-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	2010-04-08
Detector	MAR CCD 165 mm
Spacegroup name	P 21 21 2
Unit cell lengths	233.057, 268.453, 73.259
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.010 - 2.700
R-factor	0.22
Rwork	0.219
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1UW6: PENTAMER CHAIN A-E
RMSD bond length	0.008
RMSD bond angle	1.053
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.010	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.109	0.380
Number of reflections	120656
<I/σ(I)>	14.1	2
Completeness [%]	94.9	98
Redundancy	5.3	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8	293	50mM Tris, 1.9M Ammonium sulfate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K