1KB5

MURINE T-CELL RECEPTOR VARIABLE DOMAIN/FAB COMPLEX


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.215% PEG6000, 100MM HEPES PH 6.9-7.5, 200MM NACL, 0.1% NAN3, pH 7.2
Crystal Properties
Matthews coefficientSolvent content
2.554.18

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 187.31α = 90
b = 80.95β = 90
c = 52.08γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDMIRRORS1996-10-19M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM02ESRFBM02

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
12.52586.70.0863.12451776
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)
2.52.664.90.3951.7

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTPDB ENTRIES 1VFA, 1MLB, 1FLR, 1BEC2.5102023210480.2210.219RANDOM48.9
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_scangle_it1.26
p_mcangle_it1.12
p_scbond_it0.75
p_mcbond_it0.59
p_chiral_restr0.213
p_planar_d0.112
p_angle_d0.034
p_plane_restr0.014
p_bond_d0.013
p_angle_deg
RMS Deviations
KeyRefinement Restraint Deviation
p_scangle_it1.26
p_mcangle_it1.12
p_scbond_it0.75
p_mcbond_it0.59
p_chiral_restr0.213
p_planar_d0.112
p_angle_d0.034
p_plane_restr0.014
p_bond_d0.013
p_angle_deg
p_hb_or_metal_coord
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_xyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5172
Nucleic Acid Atoms
Solvent Atoms266
Heterogen Atoms

Software

Software
Software NamePurpose
XDSdata scaling
XSCALEdata scaling
AMoREphasing
REFMACrefinement
XDSdata reduction