2IMB

Clostridium botulinum Neurotoxin Serotype A Light Chain Inhibited by L-arginine hydroxamate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.529810-15% PEG 2000 MMe, 0.3M (NH4)2HPO4, 0.05M TRIS, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Crystal Properties
Matthews coefficientSolvent content
2.3547.74

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.238α = 90
b = 67.928β = 105.1
c = 98.305γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42006-02-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X12B1.1000NSLSX12B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.45095.30.1438.43.33548135481
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.42.4971.40.5772.12.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT2.41503546633688177895.960.194640.191150.26015RANDOM24.33
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-0.57-1.45-0.06-0.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.977
r_dihedral_angle_3_deg15.596
r_dihedral_angle_4_deg14.34
r_dihedral_angle_1_deg7.829
r_scangle_it2.634
r_scbond_it1.787
r_angle_refined_deg1.599
r_mcangle_it1.391
r_angle_other_deg1.041
r_mcbond_it0.862
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.977
r_dihedral_angle_3_deg15.596
r_dihedral_angle_4_deg14.34
r_dihedral_angle_1_deg7.829
r_scangle_it2.634
r_scbond_it1.787
r_angle_refined_deg1.599
r_mcangle_it1.391
r_angle_other_deg1.041
r_mcbond_it0.862
r_symmetry_hbond_refined0.504
r_symmetry_vdw_refined0.345
r_symmetry_vdw_other0.293
r_nbd_refined0.201
r_nbd_other0.187
r_nbtor_refined0.178
r_xyhbond_nbd_refined0.161
r_mcbond_other0.152
r_chiral_restr0.093
r_nbtor_other0.086
r_bond_refined_d0.018
r_metal_ion_refined0.016
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6426
Nucleic Acid Atoms
Solvent Atoms262
Heterogen Atoms28

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
CBASSdata collection