3P6H

Human adipocyte lipid-binding protein FABP4 in complex with (S)-ibuprofen


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 = 32.328α = 90
b = 53.38β = 90
c = 75.031γ = 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 Sym 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
11.0643.598.40.1246.16.35855658556
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.061.1294.30.7250.72513.8

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 REPLACEMENT1.1543.5464902355990.160.1580.19117.03
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]
1.6-0.13-1.47
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.384
r_dihedral_angle_4_deg19.104
r_dihedral_angle_3_deg15.52
r_scangle_it6.77
r_dihedral_angle_1_deg6.316
r_scbond_it4.824
r_mcangle_it3.355
r_mcbond_it2.197
r_rigid_bond_restr2.04
r_angle_refined_deg2.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.384
r_dihedral_angle_4_deg19.104
r_dihedral_angle_3_deg15.52
r_scangle_it6.77
r_dihedral_angle_1_deg6.316
r_scbond_it4.824
r_mcangle_it3.355
r_mcbond_it2.197
r_rigid_bond_restr2.04
r_angle_refined_deg2.01
r_angle_other_deg1.021
r_mcbond_other0.734
r_chiral_restr0.112
r_bond_refined_d0.021
r_bond_other_d0.014
r_gen_planes_refined0.01
r_gen_planes_other0.005
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 Atoms1072
Nucleic Acid Atoms
Solvent Atoms172
Heterogen Atoms15

Software

Software
Software NamePurpose
DENZOdata reduction
SCALAdata scaling
AMoREphasing
REFMACrefinement
PDB_EXTRACTdata extraction