3RI1 | pdb_00003ri1

Crystal structure of the catalytic domain of FGFR2 kinase in complex with ARQ 069


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.529815% polyethylene glycol 4000 and 0.3M lithium sulfate and 100 mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.856.06

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 105.794α = 90
b = 119.581β = 90
c = 63.311γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152008-10-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29A1.075NSLSX29A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.15097.846498-3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.12044033235697.760.215970.21430.21410.247460.2502RANDOM26.603
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]
-0.75-0.150.9
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.265
r_dihedral_angle_4_deg16.939
r_dihedral_angle_3_deg13.803
r_dihedral_angle_1_deg5.185
r_scangle_it1.931
r_scbond_it1.232
r_angle_refined_deg1.008
r_mcangle_it0.916
r_mcbond_it0.549
r_nbtor_refined0.299
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.265
r_dihedral_angle_4_deg16.939
r_dihedral_angle_3_deg13.803
r_dihedral_angle_1_deg5.185
r_scangle_it1.931
r_scbond_it1.232
r_angle_refined_deg1.008
r_mcangle_it0.916
r_mcbond_it0.549
r_nbtor_refined0.299
r_nbd_refined0.167
r_symmetry_vdw_refined0.159
r_xyhbond_nbd_refined0.127
r_symmetry_hbond_refined0.093
r_chiral_restr0.071
r_bond_refined_d0.008
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 Atoms4469
Nucleic Acid Atoms
Solvent Atoms412
Heterogen Atoms87

Software

Software
Software NamePurpose
HKL-2000data collection
AMoREphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling