4TKH

The 0.93 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with myristic acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.52930.1M Tris-HCl, 55%(v/v) PEG400
Crystal Properties
Matthews coefficientSolvent content
2.1743.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.568α = 90
b = 69.475β = 90
c = 33.835γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX300HE2013-10-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL44XU0.80000SPring-8BL44XU

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
10.935098.910.111.686123
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)
10.930.9597.90.3993.498.9

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT0.9342.9181538430998.590.115750.115230.12559RANDOM11.706
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]
0.03-0.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg45.546
r_sphericity_free23.262
r_dihedral_angle_4_deg15.282
r_dihedral_angle_3_deg14.638
r_rigid_bond_restr9.243
r_sphericity_bonded9.059
r_dihedral_angle_1_deg6.235
r_scbond_it4.236
r_scbond_other4.234
r_scangle_other3.746
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg45.546
r_sphericity_free23.262
r_dihedral_angle_4_deg15.282
r_dihedral_angle_3_deg14.638
r_rigid_bond_restr9.243
r_sphericity_bonded9.059
r_dihedral_angle_1_deg6.235
r_scbond_it4.236
r_scbond_other4.234
r_scangle_other3.746
r_long_range_B_refined3.739
r_long_range_B_other3.542
r_angle_refined_deg2.311
r_mcangle_other1.9
r_mcangle_it1.887
r_mcbond_it1.6
r_mcbond_other1.573
r_angle_other_deg0.965
r_chiral_restr0.118
r_bond_refined_d0.022
r_gen_planes_refined0.011
r_gen_planes_other0.003
r_bond_other_d0.002
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1044
Nucleic Acid Atoms
Solvent Atoms165
Heterogen Atoms35

Software

Software
Software NamePurpose
REFMACrefinement