4R1V | pdb_00004r1v

Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5298PEG 8000, pH 6.5, VAPOR DIFFUSION, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.1241.95

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38α = 90
b = 43.038β = 92.23
c = 84.844γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2008-05-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06DASLSX06DA

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
11.284.8297.30.0383.885595
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)
11.21.2372.30.412.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)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 DIFFRACTIONTHROUGHOUT1.284.828559581815165497.50.1460.1460.160.1760.19RANDOM14.37
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]
-0.12-0.080.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.386
r_dihedral_angle_4_deg15.517
r_sphericity_free12.039
r_dihedral_angle_3_deg11.061
r_dihedral_angle_1_deg5.642
r_scangle_it5.601
r_sphericity_bonded5.497
r_scbond_it4.693
r_mcangle_it3.789
r_mcbond_it3.214
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2305
Nucleic Acid Atoms
Solvent Atoms349
Heterogen Atoms55

Software

Software
Software NamePurpose
XDSdata scaling
PHASESphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling