5V8U

Small Molecule Inhibitor ABS-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-28
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0809
Spacegroup name	P 1 21 1
Unit cell lengths	73.095, 67.653, 98.087
Unit cell angles	90.00, 105.22, 90.00

Refinement procedure

Resolution	37.563 - 2.050
R-factor	0.2303
Rwork	0.229
R-free	0.26010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bon
RMSD bond length	0.002
RMSD bond angle	0.565
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.11_2567))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.089	0.339
Number of reflections	55823	4395
<I/σ(I)>	11.3	2.1
Completeness [%]	95.9	76.1
Redundancy	3.4	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	Mix equal volumes of 10-12 mg/ml enzyme (50 mM Na2HPO4, 2 mM EDTA, pH 6.5) and crystallization buffer (10-15% polyethylene glycol [PEG] 2,000 monomethyl ester, 0.2-0.3 M K2HPO4, 0.1 M D,L-malic acid pH 7.0)