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3DSE

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

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRL BEAMLINE BL9-1
Synchrotron siteSSRL
BeamlineBL9-1
Temperature [K]100
Wavelength(s)1.0
Spacegroup nameP 21 21 2
Unit cell lengths56.798, 191.054, 42.149
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution45.000 - 1.900
Rwork0.179
R-free0.24270
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.004
RMSD bond angle0.844
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASES
Refinement softwarePHENIX ((phenix.refine))
Data quality characteristics
 Overall
Low resolution limit [Å]45.000
High resolution limit [Å]1.900
Number of reflections46184
Redundancy3.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.82930.1X PEG MME 2000, 5 mM NiCl2, and 100 mM HEPES pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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PDB entries from 2024-09-18

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