3U8L

Crystal structure of the acetylcholine binding protein (AChBP) from Lymnaea stagnalis in complex with NS3570 (1-(5-phenylpyridin-3-yl)-1,4-diazepane)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.900
Spacegroup name	P 1 21 1
Unit cell lengths	73.960, 114.810, 127.060
Unit cell angles	90.00, 91.08, 90.00

Refinement procedure

Resolution	42.346 - 2.320
R-factor	0.1932
Rwork	0.191
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1UW6: pentamer chain A-E
RMSD bond length	0.007
RMSD bond angle	1.061
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.780	44.780	2.480
High resolution limit [Å]	2.320	7.430	2.350
Rmerge	0.099	0.041	0.362
Number of reflections	88355
<I/σ(I)>	9.4	24.2	2.1
Completeness [%]	100.0	99.5	100
Redundancy	4.1	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	50mM Tris, 1.5M Ammonium sulfate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K