2NYY

Crystal structure of botulinum neurotoxin type A complexed with monoclonal antibody CR1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.52978% PEG 20000, 8% PEG 550 MME, 200 mM calcium acetate, 100 mM sodium acetate, pH 5.50, VAPOR DIFFUSION, SITTING DROP, temperature 297K
Crystal Properties
Matthews coefficientSolvent content
3.6165.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 98.046α = 90
b = 148.249β = 90
c = 196.25γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plate2005-02-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-1SSRLBL11-1

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
12.65089.40.095874982
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)
12.612.6844.80.388

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 3BTA2.615028749874507391289.40.2080.2060.246RANDOM11.41
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]
-4.770.044.73
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.123
r_dihedral_angle_3_deg17.83
r_dihedral_angle_4_deg16.494
r_dihedral_angle_1_deg11.264
r_scangle_it1.968
r_angle_refined_deg1.5
r_scbond_it1.209
r_angle_other_deg0.908
r_mcangle_it0.907
r_mcbond_it0.537
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.123
r_dihedral_angle_3_deg17.83
r_dihedral_angle_4_deg16.494
r_dihedral_angle_1_deg11.264
r_scangle_it1.968
r_angle_refined_deg1.5
r_scbond_it1.209
r_angle_other_deg0.908
r_mcangle_it0.907
r_mcbond_it0.537
r_nbd_refined0.229
r_symmetry_vdw_other0.224
r_symmetry_vdw_refined0.22
r_nbd_other0.206
r_symmetry_hbond_refined0.206
r_nbtor_refined0.197
r_xyhbond_nbd_refined0.165
r_metal_ion_refined0.134
r_nbtor_other0.091
r_chiral_restr0.085
r_mcbond_other0.078
r_xyhbond_nbd_other0.027
r_bond_refined_d0.013
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms13505
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing