3CQT

N53I V55L MUTANT of FYN SH3 DOMAIN


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52980.1 M Sodium Cacodylate, 1.4 M Sodium Acetate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
1.8834.42

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.032α = 90
b = 52.032β = 90
c = 44.817γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93IMAGE PLATERIGAKU RAXIS IVmirrors2007-07-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R1.54

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.645.0693.70.07280.017553.073.49568896222
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.61.797.80.11780.03133.053.4

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-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 1fyn1.645.069568851643593.690.208810.207430.23652RANDOM15.398
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]
-0.22-0.11-0.220.33
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.66
r_dihedral_angle_4_deg25.935
r_dihedral_angle_3_deg12.883
r_dihedral_angle_1_deg6.042
r_scangle_it1.896
r_scbond_it1.305
r_angle_refined_deg0.971
r_mcangle_it0.971
r_mcbond_it0.554
r_nbtor_refined0.306
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.66
r_dihedral_angle_4_deg25.935
r_dihedral_angle_3_deg12.883
r_dihedral_angle_1_deg6.042
r_scangle_it1.896
r_scbond_it1.305
r_angle_refined_deg0.971
r_mcangle_it0.971
r_mcbond_it0.554
r_nbtor_refined0.306
r_symmetry_vdw_refined0.202
r_nbd_refined0.179
r_symmetry_hbond_refined0.095
r_xyhbond_nbd_refined0.088
r_chiral_restr0.074
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms496
Nucleic Acid Atoms
Solvent Atoms89
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata collection
XDSdata reduction
XDSdata scaling
COMOphasing