2B50

Human Nuclear Receptor-Ligand Complex 2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1vapour diffusion, hanging drop8.52915% PEG 8000, 200mM KCl, 40mM bis-tris-propane pH 8.5, 2.5% 1,2-propanediol, 0.5% n-heptyl-B-D-glucopyranoside, 1mM EDTA, 10mM DTT, vapour diffusion, hanging drop, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.7855.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.776α = 90
b = 92.084β = 97
c = 95.017γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray65CCDADSC QUANTUM 4rMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM140.939261ESRFBM14

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT294.494244144692225197.290.1990.1990.1970.249RANDOM28.494
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]
-0.030.62.09-1.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.279
r_dihedral_angle_4_deg21.133
r_dihedral_angle_3_deg17.047
r_dihedral_angle_1_deg5.313
r_scangle_it2.63
r_scbond_it1.622
r_angle_refined_deg1.329
r_mcangle_it1.123
r_mcbond_it0.672
r_symmetry_hbond_refined0.316
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.279
r_dihedral_angle_4_deg21.133
r_dihedral_angle_3_deg17.047
r_dihedral_angle_1_deg5.313
r_scangle_it2.63
r_scbond_it1.622
r_angle_refined_deg1.329
r_mcangle_it1.123
r_mcbond_it0.672
r_symmetry_hbond_refined0.316
r_symmetry_vdw_refined0.315
r_nbtor_refined0.299
r_nbd_refined0.208
r_metal_ion_refined0.163
r_xyhbond_nbd_refined0.157
r_symmetry_metal_ion_refined0.143
r_chiral_restr0.097
r_bond_refined_d0.011
r_gen_planes_refined0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4198
Nucleic Acid Atoms
Solvent Atoms519
Heterogen Atoms80

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
CCP4data scaling