3WIP

Crystal structure of acetylcholine bound to Ls-AChBP

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]	101
Detector technology	CCD
Collection date	2012-06-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	236.850, 73.150, 132.470
Unit cell angles	90.00, 101.45, 90.00

Refinement procedure

Resolution	46.172 - 2.600
R-factor	0.1818
Rwork	0.179
R-free	0.23890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zdg
RMSD bond length	0.009
RMSD bond angle	1.368
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	129.834	48.290	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge		0.070	0.296
Rmeas		0.084	0.357
Rpim		0.046	0.198
Total number of observations		6899	32280
Number of reflections	68170
<I/σ(I)>	8.3	12.1	3.8
Completeness [%]	99.2	96.4	99.9
Redundancy	3.3	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.1M TRIS, 1.025M (NH4)2SO4, 0.1M NaCl, 1.5% PEG 400, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K