2PGZ

Crystal structure of Cocaine bound to an ACh-Binding Protein

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]	296
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	86.822, 115.589, 130.879
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.760
R-factor	0.18026
Rwork	0.180
R-free	0.21018
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2byn Apo Aplysia AChBP
RMSD bond length	0.012
RMSD bond angle	1.254
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.820
High resolution limit [Å]	1.760	1.760
Rmerge	0.057	0.523
Number of reflections	130088
<I/σ(I)>	17.7	3.1
Completeness [%]	99.3	93.6
Redundancy	6.5	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.1M Tris-HCL 10% (w/v) PEG 400, 15% (w/v) PEG 1000, 2ul drop, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.1M Tris-HCL 10% (w/v) PEG 400, 15% (w/v) PEG 1000, 2ul drop, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.1M Tris-HCL 10% (w/v) PEG 400, 15% (w/v) PEG 1000, 2ul drop, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K