4ZR6

Lymnaea Stagnalis Acetylcholine Binding Protein in Complex with 3-[(4E)-4-[(3-methylimidazol-4-yl)methylene]-2,3-dihydropyrrol-5-yl]pyridine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	88
Detector technology	CCD
Collection date	2014-12-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	68.924, 78.100, 120.502
Unit cell angles	90.00, 102.32, 90.00

Refinement procedure

Resolution	44.259 - 2.600
R-factor	0.2128
Rwork	0.210
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 4ZJT & 4ZK1
RMSD bond length	0.010
RMSD bond angle	1.230
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.007	50.000	2.540
High resolution limit [Å]	2.511	6.780	2.500
Rmerge	0.172
Rpim		0.036	0.368
Number of reflections	41678
<I/σ(I)>	25.2
Completeness [%]	100.0
Redundancy	5.2
CC(1/2)		0.995	0.819

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291.15	0.02 M calcium chloride dihydrate, 0.1 M sodium acetate trihydrate, pH 4.6, 30% v/v MPD