3P6E

Human adipocyte lipid-binding protein FABP4 in complex with 3-(4-methoxyphenyl) propionic 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
2.0740.45

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 32.073α = 90
b = 53.206β = 90
c = 74.978γ = 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
11.0850960.12211.85.853739
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)
11.081.12760.4323.2

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 REPLACEMENT1.0843.39536712719960.1670.1650.19918.75
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]
2.63-0.4-2.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.155
r_dihedral_angle_4_deg18.116
r_dihedral_angle_3_deg13.899
r_dihedral_angle_1_deg6.45
r_scangle_it6.255
r_scbond_it4.538
r_mcangle_it3.368
r_mcbond_it2.254
r_rigid_bond_restr2.187
r_angle_refined_deg2.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.155
r_dihedral_angle_4_deg18.116
r_dihedral_angle_3_deg13.899
r_dihedral_angle_1_deg6.45
r_scangle_it6.255
r_scbond_it4.538
r_mcangle_it3.368
r_mcbond_it2.254
r_rigid_bond_restr2.187
r_angle_refined_deg2.02
r_angle_other_deg0.996
r_mcbond_other0.749
r_chiral_restr0.13
r_bond_refined_d0.022
r_gen_planes_refined0.011
r_gen_planes_other0.004
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 Atoms196
Heterogen Atoms13

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement
PDB_EXTRACTdata extraction