6CHW

Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2936-12% PEG 3350, 50-150 mM MgCL2, 0.1 M imidazole pH 7.1
Crystal Properties
Matthews coefficientSolvent content
2.4449.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.735α = 90
b = 58.735β = 90
c = 274.814γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDRAYONIX MX225-HS2014-10-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-F0.9787APS21-ID-F

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
11.75501000.0850.0880.0238.615.429591
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.751.811000.8880.9170.2290.90415.9

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 DIFFRACTIONTHROUGHOUT1.8944.4722475121699.970.202390.199540.25694RANDOM37.582
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.787
r_dihedral_angle_4_deg17.422
r_dihedral_angle_3_deg16.132
r_long_range_B_refined9.522
r_long_range_B_other9.521
r_dihedral_angle_1_deg7.026
r_scangle_other6.729
r_mcangle_it5.019
r_mcangle_other5.018
r_scbond_it4.838
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.787
r_dihedral_angle_4_deg17.422
r_dihedral_angle_3_deg16.132
r_long_range_B_refined9.522
r_long_range_B_other9.521
r_dihedral_angle_1_deg7.026
r_scangle_other6.729
r_mcangle_it5.019
r_mcangle_other5.018
r_scbond_it4.838
r_scbond_other4.837
r_mcbond_it3.586
r_mcbond_other3.582
r_angle_refined_deg2.043
r_angle_other_deg1.263
r_chiral_restr0.145
r_bond_refined_d0.019
r_gen_planes_refined0.011
r_bond_other_d0.005
r_gen_planes_other0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1956
Nucleic Acid Atoms
Solvent Atoms150
Heterogen Atoms53

Software

Software
Software NamePurpose
REFMACrefinement
SCALEPACKdata scaling
PDB_EXTRACTdata extraction
HKL-3000data reduction
MOLREPphasing