3V0A

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 41 21 2
Unit cell lengths	156.080, 156.080, 324.603
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.357 - 2.703
R-factor	0.1783
Rwork	0.176
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.017
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.2_869))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.800	2.850
High resolution limit [Å]	2.700	2.700
Rmerge	0.127	0.768
Number of reflections	109570
<I/σ(I)>		2.7
Completeness [%]	99.9	99.8
Redundancy	6.2	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	12% PEG MME2000, 16% pentaerythritol propoxylate(5/4 PO/OH), 0.1 M ammonium sulfate and 50mM MES, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K