5J5I

X-Ray Crystal Structure of Acetylcholine Binding Protein (AChBP) in Complex with 4-(2-amino-6-{bis[(pyridin-2-yl)methyl]amino}pyrimidin-4-yl)phenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	87.144, 127.011, 122.117
Unit cell angles	90.00, 110.49, 90.00

Refinement procedure

Resolution	43.571 - 2.326
R-factor	0.1868
Rwork	0.186
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.197
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.370
High resolution limit [Å]	2.330	6.320	2.330
Rmerge	0.200	0.080	0.690
Rmeas	0.216	0.086	0.798
Rpim	0.082	0.032	0.391
Total number of observations	651855
Number of reflections	104511
<I/σ(I)>	5.2
Completeness [%]	98.0	99.7	89.8
Redundancy	6.2	7.6	3.6
CC(1/2)		0.998	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	290	0.26 M ammonium phosphate monobasic, 35% v/v glycerol