5Y2Q

X-ray structure of acetylcholine binding protein (AChBP) complexed with a small molecule

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97914
Spacegroup name	P 21 21 21
Unit cell lengths	68.185, 77.156, 222.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.056 - 2.363
R-factor	0.2258
Rwork	0.223
R-free	0.27680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ux2
RMSD bond length	0.011
RMSD bond angle	1.448
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (phenix.refine: 1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.360	5.080	2.360
Rmerge	0.086	0.039	0.880
Rmeas	0.092	0.042	0.942
Rpim	0.032	0.014	0.329
Number of reflections	47126	5077	4729
<I/σ(I)>	9.2
Completeness [%]	96.6	97.6	98.1
Redundancy	7.7	7.7	7.8
CC(1/2)		0.999	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	TRIS PH 8.0, AMMONIUM SULFATE