5J5H

X-RAY STRUCTURE OF ACETYLCHOLINE BINDING PROTEIN (ACHBP) IN COMPLEX WITH 6-(2-methoxyphenyl)-N4,N4-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine

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	2015-07-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	107.726, 130.443, 107.689
Unit cell angles	90.00, 103.32, 90.00

Refinement procedure

Resolution	48.635 - 2.700
R-factor	0.2233
Rwork	0.222
R-free	0.29690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.324
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	2.360
High resolution limit [Å]	2.320	6.290	2.320
Rmerge	0.105	0.024
Rmeas	0.113	0.026
Rpim	0.049	0.009	0.841
Total number of observations	867005
Number of reflections	119964
<I/σ(I)>	6.7
Completeness [%]	96.7	99.9	76.3
Redundancy	7.2	7.6	5
CC(1/2)		1.000	0.345

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