2IMA

Clostridium botulinum Neurotoxin Serotype A Light Chain Inhibited by 2,4-dichlorocinnamic hydroxamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	2006-02-20
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	73.445, 67.257, 98.194
Unit cell angles	90.00, 106.53, 90.00

Refinement procedure

Resolution	50.000 - 1.940
R-factor	0.19102
Rwork	0.189
R-free	0.23695
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.456
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.010
High resolution limit [Å]	1.940	1.940
Rmerge	0.074	0.578
Number of reflections	63852
<I/σ(I)>	10.5	2.1
Completeness [%]	93.7	96.3
Redundancy	2.5	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	10-15% PEG 2000 MMe, 0.3M (NH4)2HPO4, 0.05M TRIS, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K