2G7P

Structure of the Light Chain of Botulinum Neurotoxin Serotype A Bound to Small Molecule Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2005-11-11
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	69.210, 110.260, 167.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.190 - 2.300
R-factor	0.234
Rwork	0.234
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g7k MONOMER LIGHT CHAIN A
RMSD bond length	0.071
RMSD bond angle	1.900
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MERLOT
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.190	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	57298
Completeness [%]	99.7	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	294	0.1M Sodium Citrate, 24% PEG4K, 0.2M Ammonium Acetate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 294K