4XV9

B-Raf Kinase domain in complex with PLX5568


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP62770.1M MES AT PH6.0, 35% (V/V) 2-METHYL- 2,4-PENTANEDIOL 0.2M LI2SO4, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K
Crystal Properties
Matthews coefficientSolvent content
2.8156.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 119.297α = 90
b = 119.297β = 90
c = 52.507γ = 90
Symmetry
Space GroupP 43 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2006-11-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-10.979SSRLBL9-1

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
12119.52399.86.913.626185-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.05100

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT218.6324901126699.80.2060.2050.238RANDOM27.42
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]
0.260.26-0.51
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.008
r_angle_refined_deg1.144
r_scangle_it1.026
r_angle_other_deg0.758
r_scbond_it0.625
r_mcangle_it0.379
r_symmetry_vdw_other0.227
r_nbd_other0.205
r_mcbond_it0.199
r_nbd_refined0.172
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.008
r_angle_refined_deg1.144
r_scangle_it1.026
r_angle_other_deg0.758
r_scbond_it0.625
r_mcangle_it0.379
r_symmetry_vdw_other0.227
r_nbd_other0.205
r_mcbond_it0.199
r_nbd_refined0.172
r_xyhbond_nbd_refined0.119
r_symmetry_vdw_refined0.113
r_nbtor_other0.08
r_symmetry_hbond_refined0.078
r_chiral_restr0.059
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
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 Atoms2079
Nucleic Acid Atoms
Solvent Atoms251
Heterogen Atoms39

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing
REFMACrefinement