1YVG

Structural analysis of the catalytic domain of tetanus neurotoxin

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2004-05-01
Detector	BRANDEIS - B4
Wavelength(s)	1.2810, 1.2824
Spacegroup name	C 2 2 2
Unit cell lengths	106.610, 177.280, 54.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.600
Rwork	0.218
R-free	0.27630
Structure solution method	MAD and Molecular replacement
Starting model (for MR)	1f82
RMSD bond length	0.008
RMSD bond angle	1.364
Data scaling software	SCALEPACK
Phasing software	SOLVE (& SHARP)
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	20639
<I/σ(I)>	7.5	7
Completeness [%]	99.4	99.1
Redundancy	9.4	9.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	PEG 4000, magnesium chloride, hepes buffer, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	PEG 4000, magnesium chloride, hepes buffer, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K