7WOM

The 0.90 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with eicosapentaenoic acid


X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP82770.1M Tris-HCl (pH8.0), 55% PEG 400, Crystal grown in 1.5%(w/v) hydrogel
Crystal Properties
Matthews coefficientSolvent content
2.244.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.856α = 90
b = 70.328β = 90
c = 33.894γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX300HE2016-04-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL44XU0.8000SPring-8BL44XU

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
10.943.2596.30.07110.86.994691
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)
10.90.920.7842.8

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 REPLACEMENTTHROUGHOUT3WVM0.928.8589750466696.50.125020.124140.14153RANDOM10.075
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]
-0.40.380.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.984
r_dihedral_angle_3_deg13.064
r_dihedral_angle_4_deg12.416
r_dihedral_angle_1_deg6.674
r_rigid_bond_restr3.755
r_long_range_B_refined3.179
r_long_range_B_other2.766
r_scangle_other2.575
r_angle_refined_deg2.136
r_scbond_it2.121
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.984
r_dihedral_angle_3_deg13.064
r_dihedral_angle_4_deg12.416
r_dihedral_angle_1_deg6.674
r_rigid_bond_restr3.755
r_long_range_B_refined3.179
r_long_range_B_other2.766
r_scangle_other2.575
r_angle_refined_deg2.136
r_scbond_it2.121
r_scbond_other2.12
r_angle_other_deg1.603
r_mcangle_it1.537
r_mcangle_other1.537
r_mcbond_it1.177
r_mcbond_other1.17
r_chiral_restr0.102
r_bond_refined_d0.018
r_bond_other_d0.013
r_gen_planes_refined0.013
r_gen_planes_other0.006
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 Atoms219
Heterogen Atoms22

Software

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