5AM6

Native FGFR1 with an inhibitor


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4UWYPDB ENTRY 4UWY

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1820 % PEG 5K MME, 0.1 M TRIS, PH 7.5, 0.2 M (NH4)2SO4
Crystal Properties
Matthews coefficientSolvent content
2.756

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 208.67α = 90
b = 57.59β = 107.39
c = 65.56γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PIXELMIRRORS2014-07-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I24DiamondI24

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.9643.26960.0712.34.551344
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.962.0195.60.482.64.2

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 REPLACEMENTTHROUGHOUTPDB ENTRY 4UWY1.9643.2648863247595.670.215530.213670.25179RANDOM44.849
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]
-2.87-0.23.85-0.72
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.133
r_dihedral_angle_4_deg16.508
r_dihedral_angle_3_deg13.669
r_dihedral_angle_1_deg5.536
r_mcangle_it3.532
r_scbond_it2.428
r_mcbond_it2.175
r_mcbond_other2.175
r_angle_refined_deg1.156
r_angle_other_deg0.719
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.133
r_dihedral_angle_4_deg16.508
r_dihedral_angle_3_deg13.669
r_dihedral_angle_1_deg5.536
r_mcangle_it3.532
r_scbond_it2.428
r_mcbond_it2.175
r_mcbond_other2.175
r_angle_refined_deg1.156
r_angle_other_deg0.719
r_chiral_restr0.066
r_bond_refined_d0.007
r_gen_planes_refined0.004
r_bond_other_d0.001
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4565
Nucleic Acid Atoms
Solvent Atoms256
Heterogen Atoms61

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing