1E4X

crossreactive binding of a circularized peptide to an anti-TGFalpha antibody Fab-fragment


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.5PROTEIN IN TRIS-HCL, 8.5, 6-10 MG/ML PRECIPITANT: 12% PEG 8000, 20 MM NA-ACETATE, pH 8.50
Crystal Properties
Matthews coefficientSolvent content
2.540.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 173.82α = 90
b = 45.09β = 99.13
c = 120.41γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDXRAY RESEARCH1999-06-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMPG/DESY, HAMBURG BEAMLINE BW6MPG/DESY, HAMBURGBW6

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
11.92092.90.03829.75.26808622.7
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)
11.91.9782.80.2572.41.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTTAB21.92068086342794.60.2450.311RANDOM36
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor22.8
p_staggered_tor19.3
p_planar_tor7.6
p_scangle_it2.705
p_mcangle_it2.425
p_scbond_it1.85
p_mcbond_it1.625
p_multtor_nbd0.245
p_singtor_nbd0.19
p_chiral_restr0.167
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor22.8
p_staggered_tor19.3
p_planar_tor7.6
p_scangle_it2.705
p_mcangle_it2.425
p_scbond_it1.85
p_mcbond_it1.625
p_multtor_nbd0.245
p_singtor_nbd0.19
p_chiral_restr0.167
p_planar_d0.06
p_angle_d0.036
p_bond_d0.013
p_plane_restr0.0119
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6708
Nucleic Acid Atoms
Solvent Atoms407
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing