3DEB

Crystal Structure of apo form (Zinc removed) of the Botulinum Neurotoxin Type C Light Chain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-24
Detector	ADSC QUANTUM 210
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	106.740, 106.740, 140.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.880 - 1.950
R-factor	0.194
Rwork	0.194
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qn0
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.056	0.273
Number of reflections	67643
<I/σ(I)>	22.3	3
Completeness [%]	99.7	96.8
Redundancy	13.5	11.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	1.5 M SODIUM FORMATE, 0.1 M SODIUM CITRATE, 0.1M CALCIUM CHLORIDE, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K