3DSE

A potent peptidomimetic inhibitor of botulinum neurotoxin serotype A has a very different conformation than SNAP-25 substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	56.798, 191.054, 42.149
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 1.900
Rwork	0.179
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.844
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall
Low resolution limit [Å]	45.000
High resolution limit [Å]	1.900
Number of reflections	46184
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	0.1X PEG MME 2000, 5 mM NiCl2, and 100 mM HEPES pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K