7G0H

Crystal Structure of human FABP4 in complex with (2R,3S)-2-(phenoxymethyl)-1-phenyl-pyrrolidine-3-carboxylic acid


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherinhouse model

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7293protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368
Crystal Properties
Matthews coefficientSolvent content
2.1743.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 32.667α = 90
b = 53.528β = 90
c = 74.591γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2012-02-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.999850SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym I (Observed)Rrim I (All)CC (Half)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
11.4643.4998.50.0760.0760.0840.99813.46.072323323.332
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.461.586.90.8510.9760.6311.953.98

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 REPLACEMENTTHROUGHOUTinhouse model1.4643.4821385114995.680.13310.130.1932RANDOM19.21
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]
-0.10.37-0.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.39
r_sphericity_free31.405
r_dihedral_angle_4_deg18.05
r_dihedral_angle_3_deg14.573
r_sphericity_bonded14.554
r_dihedral_angle_1_deg5.743
r_rigid_bond_restr4.198
r_angle_refined_deg1.966
r_angle_other_deg0.854
r_chiral_restr0.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.39
r_sphericity_free31.405
r_dihedral_angle_4_deg18.05
r_dihedral_angle_3_deg14.573
r_sphericity_bonded14.554
r_dihedral_angle_1_deg5.743
r_rigid_bond_restr4.198
r_angle_refined_deg1.966
r_angle_other_deg0.854
r_chiral_restr0.12
r_bond_refined_d0.018
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1050
Nucleic Acid Atoms
Solvent Atoms129
Heterogen Atoms68

Software

Software
Software NamePurpose
XSCALEdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
PHASERphasing