3H0F

Crystal structure of the human Fyn SH3 R96W mutant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP9.12772.0M ammonium sulphate, 2% PEG 400, 0.1M Tris, pH 9.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.2344.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.103α = 90
b = 52.103β = 90
c = 53.259γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray295IMAGE PLATEMAR scanner 300 mm plateosmic mirrors2004-01-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.542

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
12.6130.391.90.150.1313.45.72270227045.2
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)
2.612.7258.20.630.521.72.7542

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 1shf2.6130.32119211921694.730.209120.209120.201990.28226RANDOM23.459
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]
-0.33-0.330.66
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.564
r_dihedral_angle_4_deg19.459
r_dihedral_angle_3_deg17.344
r_dihedral_angle_1_deg6.375
r_scangle_it4.649
r_scbond_it2.615
r_mcangle_it2.151
r_angle_refined_deg1.703
r_mcbond_it1.118
r_angle_other_deg0.156
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.564
r_dihedral_angle_4_deg19.459
r_dihedral_angle_3_deg17.344
r_dihedral_angle_1_deg6.375
r_scangle_it4.649
r_scbond_it2.615
r_mcangle_it2.151
r_angle_refined_deg1.703
r_mcbond_it1.118
r_angle_other_deg0.156
r_chiral_restr0.116
r_bond_refined_d0.017
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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 Atoms481
Nucleic Acid Atoms
Solvent Atoms9
Heterogen Atoms12

Software

Software
Software NamePurpose
MAR345data collection
MOLREPphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling