1IGT

STRUCTURE OF IMMUNOGLOBULIN


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
182917 MICROLITERS OF 4.3 MG/ML MAB231, 3 MICROLITERS 50 MILLIMOLAR TRIS PH 8.0, AND 7 MICROLITERS 4% PEG 3350 EQUILIBRATED AGAINST 25 ML RESERVOIRS OF 4% PEG 3350, AT 18 DEGREE CELSIUS (SANDWICH PLATE)., temperature 291K
Crystal Properties
Matthews coefficientSolvent content
3.3663

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.82α = 88.05
b = 76.77β = 92.35
c = 100.64γ = 97.23
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray291AREA DETECTORXUONG-HAMLIN MULTIWIRE1992-11-07M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200

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
12.876.1990.17.14.44759545.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTVL:VH DOMAIN PAIR OF PDB ENTRY 1MCP, CL:CH1 DOMAIN PAIR OF ENTRY 2HFL, FC FRAGMENT OF ENTRY 1FC12.820441371414986.20.2090.2090.297RANDOM52
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
x_dihedral_angle_d27.1
x_scangle_it11.39
x_mcangle_it9.6
x_scbond_it7.88
x_mcbond_it5.9
x_angle_deg1.6
x_improper_angle_d1.4
x_bond_d0.009
x_bond_d_na
x_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d27.1
x_scangle_it11.39
x_mcangle_it9.6
x_scbond_it7.88
x_mcbond_it5.9
x_angle_deg1.6
x_improper_angle_d1.4
x_bond_d0.009
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10214
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms220

Software

Software
Software NamePurpose
HOWARDdata collection
NIELSENdata collection
HOWARDdata reduction
NIELSENdata reduction
X-PLORmodel building
X-PLORrefinement
XENGENdata reduction
XUONG)data reduction
XENGENdata scaling
NIELSENdata scaling
XUONG)data scaling
X-PLORphasing