5V8R

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	73.534, 67.635, 98.112
Unit cell angles	90.00, 104.91, 90.00

Refinement procedure

Resolution	29.484 - 1.900
R-factor	0.1769
Rwork	0.175
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bon
RMSD bond length	0.016
RMSD bond angle	1.444
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 2009_02_15_2320_3))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.078	0.322
Number of reflections	69817	5553
<I/σ(I)>	12.9	2.6
Completeness [%]	94.9	76
Redundancy	3.6	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	298	Mix equal volumes of 10 mg/ml enzyme (20 mM HEPES, pH 7.5, 50 mM NaCl) with crystallization solution (10%-15% polyethylene glycol monomethyl ether 2000, 0.3 M (NH4)2HPO4, 50 mM Tris, pH 8.5)