2QN0

Structure of Botulinum neurotoxin serotype C1 light chain protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-04-23
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.192
Spacegroup name	P 31 2 1
Unit cell lengths	107.010, 107.010, 140.390
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.670 - 1.750
R-factor	0.188
Rwork	0.188
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fpq
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.810
High resolution limit [Å]	1.750	1.750
Number of reflections	86796
<I/σ(I)>	55	2.5
Completeness [%]	92.4	55.6
Redundancy	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	1.6 M sodium formate and 0.1 M sodium citrate, pH 4.6-5.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K