2J0K

Crystal structure of a fragment of focal adhesion kinase containing the FERM and kinase domains.


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1MP8PDB ENTRIES 1MP8 AND 2AEH
experimental modelPDB 2AEHPDB ENTRIES 1MP8 AND 2AEH

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.515% PEG10K, 300MM NACL, 100MM TRIS PH8.5, 10MM TCEP, pH 8.50
Crystal Properties
Matthews coefficientSolvent content
2.6753.95

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.022α = 90
b = 106.209β = 90
c = 240.881γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2005-08-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-CAPS24-ID-C

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
134096.70.116.576.232779
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)
133.1170.90.422.133.3

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 ENTRIES 1MP8 AND 2AEH338.4930750163697.40.2370.2340.299RANDOM81.93
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]
-0.22-0.080.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.48
r_dihedral_angle_3_deg21.274
r_dihedral_angle_4_deg20.264
r_dihedral_angle_1_deg6.916
r_scangle_it1.584
r_angle_refined_deg1.333
r_mcangle_it0.974
r_scbond_it0.894
r_mcbond_it0.55
r_nbtor_refined0.313
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.48
r_dihedral_angle_3_deg21.274
r_dihedral_angle_4_deg20.264
r_dihedral_angle_1_deg6.916
r_scangle_it1.584
r_angle_refined_deg1.333
r_mcangle_it0.974
r_scbond_it0.894
r_mcbond_it0.55
r_nbtor_refined0.313
r_symmetry_vdw_refined0.296
r_nbd_refined0.236
r_xyhbond_nbd_refined0.157
r_chiral_restr0.091
r_symmetry_hbond_refined0.047
r_bond_refined_d0.011
r_gen_planes_refined0.004
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_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 Atoms9782
Nucleic Acid Atoms
Solvent Atoms50
Heterogen Atoms70

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing