1KN4

CATALYTIC ANTIBODY D2.3 COMPLEX


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7PEG600, ZnSO4, Cacodylate, pH 7.00, VAPOR DIFFUSION, HANGING DROP
Crystal Properties
Matthews coefficientSolvent content
2.9157

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.251α = 90
b = 78.251β = 90
c = 158.805γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray278IMAGE PLATEMARRESEARCHBENT MIRROR1998-12-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONLURE BEAMLINE DW32LUREDW32

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.92095.50.07122.64321243212-323.8
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.91.9397.60.04392.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1YEC1.9204321242809218094.70.2130.246RANDOM31.8
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]
0.941.010.94-1.89
RMS Deviations
KeyRefinement Restraint Deviation
o_dihedral_angle_d28.7
o_scangle_it4.33
o_mcangle_it3.02
o_scbond_it2.99
o_mcbond_it1.87
o_angle_deg1.8
o_improper_angle_d1.69
o_bond_d0.011
o_bond_d_na
o_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
o_dihedral_angle_d28.7
o_scangle_it4.33
o_mcangle_it3.02
o_scbond_it2.99
o_mcbond_it1.87
o_angle_deg1.8
o_improper_angle_d1.69
o_bond_d0.011
o_bond_d_na
o_bond_d_prot
o_angle_d
o_angle_d_na
o_angle_d_prot
o_angle_deg_na
o_angle_deg_prot
o_dihedral_angle_d_na
o_dihedral_angle_d_prot
o_improper_angle_d_na
o_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3389
Nucleic Acid Atoms
Solvent Atoms151
Heterogen Atoms31

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
X-PLORrefinement