8C7X

Crystal structure of BRAF in complex with a hybrid compound 6


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4WO5 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP293.1519% PEG3350, 0.1M bis-tris-propane pH 7.0, 0.2M sodium bromide, 10% ethylene glycol
Crystal Properties
Matthews coefficientSolvent content
2.1342.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.129α = 90
b = 97.56β = 90
c = 114.9γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2015-02-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.97624DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)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
11.6557.4599.10.0660.070.0240.99821.28.466629
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.651.740.1660.1790.0660.9829.46.8

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 REPLACEMENTTHROUGHOUT1.6574.3763277328298.940.154340.153460.17119RANDOM18.03
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]
-0.85-0.691.54
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.711
r_dihedral_angle_4_deg19.937
r_dihedral_angle_3_deg11.884
r_long_range_B_other6.008
r_long_range_B_refined6.007
r_dihedral_angle_1_deg5.903
r_scangle_other2.329
r_mcangle_it1.931
r_mcangle_other1.931
r_angle_refined_deg1.569
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.711
r_dihedral_angle_4_deg19.937
r_dihedral_angle_3_deg11.884
r_long_range_B_other6.008
r_long_range_B_refined6.007
r_dihedral_angle_1_deg5.903
r_scangle_other2.329
r_mcangle_it1.931
r_mcangle_other1.931
r_angle_refined_deg1.569
r_angle_other_deg1.461
r_scbond_it1.428
r_scbond_other1.428
r_mcbond_it1.108
r_mcbond_other1.108
r_chiral_restr0.099
r_bond_refined_d0.016
r_gen_planes_refined0.012
r_bond_other_d0.009
r_gen_planes_other0.008
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 Atoms4273
Nucleic Acid Atoms
Solvent Atoms499
Heterogen Atoms139

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata scaling
MOSFLMdata reduction
PHASERphasing