2W8Y

RU486 bound to the progesterone receptor in a destabilized agonistic conformation


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.522.5% PEG4000, 0.1M HEPES 6.5, 100 MM LI2SO4
Crystal Properties
Matthews coefficientSolvent content
2.1241.46

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.164α = 90
b = 63.897β = 95.57
c = 70.051γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2005-11-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.84796.10.17.33.445609-521.2
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)
11.81.977.80.91.22.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.869.67432482333960.1870.1850.218RANDOM9.02
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]
0.110.12-0.06-0.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.596
r_dihedral_angle_3_deg13.045
r_dihedral_angle_4_deg10.728
r_dihedral_angle_1_deg4.817
r_scangle_it1.926
r_mcangle_it1.747
r_scbond_it1.23
r_angle_refined_deg1.082
r_mcbond_it1.064
r_angle_other_deg0.844
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.596
r_dihedral_angle_3_deg13.045
r_dihedral_angle_4_deg10.728
r_dihedral_angle_1_deg4.817
r_scangle_it1.926
r_mcangle_it1.747
r_scbond_it1.23
r_angle_refined_deg1.082
r_mcbond_it1.064
r_angle_other_deg0.844
r_chiral_restr0.059
r_bond_refined_d0.008
r_gen_planes_refined0.004
r_gen_planes_other0.002
r_bond_other_d0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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 Atoms4046
Nucleic Acid Atoms
Solvent Atoms200
Heterogen Atoms63

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling