3V0B

3.9 angstrom crystal structure of BoNT/Ai in complex with NTNHA

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	2010-01-26
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 62 2 2
Unit cell lengths	282.232, 282.232, 374.818
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.470 - 3.900
R-factor	0.253
Rwork	0.252
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.978
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	4.000
High resolution limit [Å]	3.900	3.900
Rmerge		0.673
Number of reflections	73988
<I/σ(I)>		2.6
Completeness [%]	92.2	93.2
Redundancy		5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8	293	1.5M sodium malonate, 100mM MgSO4, 0.5% w/v n-dodecyl-N,N-dimethylamine-N-oxide, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K