3P6F

Human adipocyte lipid-binding protein FABP4 in complex with (S)-3-phenyl butyric acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.52931.6 M sodium citrate, pH 6.5, VAPOR DIFFUSION, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.0941.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 32.364α = 90
b = 53.389β = 90
c = 74.944γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152010-02-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL7-11.000SSRLBL7-1

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
11.095095.90.07510.43.352856
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)
11.091.13840.2863

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENT1.243.4840515207997.80.1570.1550.1918
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]
-1.06-0.111.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.646
r_dihedral_angle_4_deg16.615
r_dihedral_angle_3_deg14.78
r_scangle_it6.221
r_dihedral_angle_1_deg6.006
r_scbond_it4.416
r_mcangle_it3.221
r_mcbond_it2.051
r_angle_refined_deg1.995
r_rigid_bond_restr1.632
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.646
r_dihedral_angle_4_deg16.615
r_dihedral_angle_3_deg14.78
r_scangle_it6.221
r_dihedral_angle_1_deg6.006
r_scbond_it4.416
r_mcangle_it3.221
r_mcbond_it2.051
r_angle_refined_deg1.995
r_rigid_bond_restr1.632
r_angle_other_deg0.945
r_mcbond_other0.617
r_chiral_restr0.121
r_bond_refined_d0.02
r_gen_planes_refined0.009
r_gen_planes_other0.003
r_bond_other_d0.001
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_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1063
Nucleic Acid Atoms
Solvent Atoms202
Heterogen Atoms12

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement
PDB_EXTRACTdata extraction