3IPQ

X-ray structure of GW3965 synthetic agonist bound to the LXR-alpha


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP298100mM (NH4)2SO4, 40mM Tris-HCl pH 7.8, 60mM Imidazole pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.5551.83

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 125.593α = 90
b = 125.593β = 90
c = 92.405γ = 90
Symmetry
Space GroupI 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42007-04-27SINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-20.9330ESRFID14-2

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
1215.752514625146
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
22.1100

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 REPLACEMENTTHROUGHOUTIn-house LXR-alpha structure215.7523788127999.690.200850.199120.23358RANDOM21.605
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]
0.060.06-0.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.787
r_dihedral_angle_4_deg19.604
r_dihedral_angle_3_deg14.402
r_dihedral_angle_1_deg5.384
r_scangle_it3.691
r_scbond_it2.518
r_mcangle_it1.508
r_angle_refined_deg1.485
r_mcbond_it1.4
r_angle_other_deg1.009
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.787
r_dihedral_angle_4_deg19.604
r_dihedral_angle_3_deg14.402
r_dihedral_angle_1_deg5.384
r_scangle_it3.691
r_scbond_it2.518
r_mcangle_it1.508
r_angle_refined_deg1.485
r_mcbond_it1.4
r_angle_other_deg1.009
r_symmetry_vdw_other0.291
r_mcbond_other0.224
r_nbd_refined0.209
r_nbd_other0.185
r_nbtor_refined0.179
r_xyhbond_nbd_refined0.151
r_symmetry_vdw_refined0.134
r_symmetry_hbond_refined0.122
r_chiral_restr0.088
r_nbtor_other0.087
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_bond_other_d0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1922
Nucleic Acid Atoms
Solvent Atoms118
Heterogen Atoms46

Software

Software
Software NamePurpose
ADSCdata collection
AMoREphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling