2WR6

Structure of the complex of RBP4 with linoleic acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
13.5-4.2M NACL, 0.1M HEPES, PH 7.2
Crystal Properties
Matthews coefficientSolvent content
3.740.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 102.558α = 90
b = 102.558β = 90
c = 73.355γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray155CCDMARRESEARCH2007-06-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-2SSRLBL9-2

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
11.645099.40.0712.213.826657-327.05
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)
11.641.7497.21.021.293.7

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1QAB1.856.5225312134599.920.188870.186820.22676RANDOM21.875
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]
0.290.150.29-0.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.318
r_dihedral_angle_4_deg18.638
r_dihedral_angle_3_deg14.492
r_dihedral_angle_1_deg7.817
r_scangle_it4.974
r_scbond_it3.697
r_mcangle_it2.362
r_angle_refined_deg2.305
r_mcbond_it2.039
r_angle_other_deg1.238
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.318
r_dihedral_angle_4_deg18.638
r_dihedral_angle_3_deg14.492
r_dihedral_angle_1_deg7.817
r_scangle_it4.974
r_scbond_it3.697
r_mcangle_it2.362
r_angle_refined_deg2.305
r_mcbond_it2.039
r_angle_other_deg1.238
r_mcbond_other0.451
r_symmetry_hbond_refined0.341
r_symmetry_vdw_other0.286
r_xyhbond_nbd_refined0.254
r_symmetry_vdw_refined0.235
r_nbd_refined0.223
r_nbd_other0.219
r_nbtor_refined0.184
r_chiral_restr0.153
r_nbtor_other0.093
r_bond_refined_d0.03
r_gen_planes_refined0.011
r_bond_other_d0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1407
Nucleic Acid Atoms
Solvent Atoms239
Heterogen Atoms21

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing