1PQC

HUMAN LXR BETA HORMONE RECEPTOR COMPLEXED WITH T0901317


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5292isopropanol, peg 4000, hepes, glycerol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K
Crystal Properties
Matthews coefficientSolvent content
2.2946.39

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.722α = 90
b = 103.262β = 90
c = 176.002γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm platemirrors2002-02-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU3001.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.840.4999.90.0847.63.4271982715363.7
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.82.9599.70.4021.93.33882

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTThyroid hormone receptor beta ligand binding domain2.8402719825718138199.910.198610.198610.195260.2617RANDOM24.302
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]
0.011.29-1.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.804
r_scangle_it3.05
r_scbond_it1.659
r_angle_refined_deg1.49
r_mcangle_it1.145
r_angle_other_deg0.842
r_mcbond_it0.581
r_symmetry_vdw_other0.243
r_nbd_other0.224
r_nbd_refined0.215
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.804
r_scangle_it3.05
r_scbond_it1.659
r_angle_refined_deg1.49
r_mcangle_it1.145
r_angle_other_deg0.842
r_mcbond_it0.581
r_symmetry_vdw_other0.243
r_nbd_other0.224
r_nbd_refined0.215
r_symmetry_vdw_refined0.205
r_xyhbond_nbd_refined0.18
r_symmetry_hbond_refined0.126
r_nbtor_other0.088
r_chiral_restr0.074
r_bond_refined_d0.016
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7477
Nucleic Acid Atoms
Solvent Atoms181
Heterogen Atoms124

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
AMoREphasing