7FF6

The 0.83 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with cis-vaccenic acid


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3WVM 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52930.1M Mes-NaOH (pH6.5), 45% PEG 400
Crystal Properties
Matthews coefficientSolvent content
2.1643.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.656α = 90
b = 69.73β = 90
c = 33.621γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX300HE2014-12-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL44XU0.800SPring-8BL44XU

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rpim I (All)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
10.835095.70.039.99.2116840
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
10.830.840.2512.1

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 REPLACEMENTTHROUGHOUT3WVM0.8328.65111032576695.610.121230.12080.12966RANDOM10.17
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]
-0.260.210.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.218
r_dihedral_angle_4_deg15.937
r_dihedral_angle_3_deg13.026
r_rigid_bond_restr9.906
r_dihedral_angle_1_deg6.166
r_long_range_B_refined3.94
r_long_range_B_other3.481
r_scangle_other2.927
r_scbond_it2.649
r_scbond_other2.649
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.218
r_dihedral_angle_4_deg15.937
r_dihedral_angle_3_deg13.026
r_rigid_bond_restr9.906
r_dihedral_angle_1_deg6.166
r_long_range_B_refined3.94
r_long_range_B_other3.481
r_scangle_other2.927
r_scbond_it2.649
r_scbond_other2.649
r_angle_refined_deg2.57
r_angle_other_deg1.818
r_mcangle_it1.633
r_mcangle_other1.633
r_mcbond_it1.381
r_mcbond_other1.271
r_chiral_restr0.108
r_bond_refined_d0.024
r_bond_other_d0.017
r_gen_planes_refined0.013
r_gen_planes_other0.007
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
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1041
Nucleic Acid Atoms
Solvent Atoms212
Heterogen Atoms71

Software

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