5UQ0

FGFR1 kinase domain complex with fragment 2,2-dimethyl-2,3-dihydrobenzofuran-7-carboxamide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP29120% MPEG 5000, 0.1 M sodium cacodylate pH 7.5, 0.2 M ammonium sulfate
Crystal Properties
Matthews coefficientSolvent content
2.448.83

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 211.773α = 90
b = 51.146β = 107.33
c = 65.746γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210r2016-05-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX10.9537Australian SynchrotronMX1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rpim I (All)CC (Half)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
12.32098.90.030.99918.414.629906
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.32.3892.10.6380.6551.311.22705

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation 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 REPLACEMENTTHROUGHOUT4WUN2.319.7628357154998.880.237440.23430.29351RANDOM52.737
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]
0.370.13-0.730.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.366
r_dihedral_angle_4_deg17.496
r_dihedral_angle_3_deg16.391
r_long_range_B_refined8.053
r_long_range_B_other8.053
r_dihedral_angle_1_deg6.32
r_scangle_other6.047
r_mcangle_it5.593
r_mcangle_other5.592
r_scbond_it3.942
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.366
r_dihedral_angle_4_deg17.496
r_dihedral_angle_3_deg16.391
r_long_range_B_refined8.053
r_long_range_B_other8.053
r_dihedral_angle_1_deg6.32
r_scangle_other6.047
r_mcangle_it5.593
r_mcangle_other5.592
r_scbond_it3.942
r_scbond_other3.941
r_mcbond_it3.747
r_mcbond_other3.742
r_angle_refined_deg1.522
r_angle_other_deg0.852
r_chiral_restr0.077
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3914
Nucleic Acid Atoms
Solvent Atoms7
Heterogen Atoms28

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing