3V0C

4.3 angstrom crystal structure of an inactive BoNT/A (E224Q/R363A/Y366F)

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	2009-05-28
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97945
Spacegroup name	P 31 2 1
Unit cell lengths	167.521, 167.521, 158.733
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.114 - 4.300
R-factor	0.3235
Rwork	0.322
R-free	0.34920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bta
RMSD bond length	0.027
RMSD bond angle	1.380
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	4.400
High resolution limit [Å]	4.300	4.300
Rmerge		0.707
Number of reflections	17863
<I/σ(I)>		2.6
Completeness [%]	100.0	100
Redundancy		7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	20% PEG3350, 200mM MgSO4,100mM Hepes, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K