2R6Y

Estrogen receptor alpha ligand-binding domain in complex with a SERM


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.8298100 mM MES pH 6.8, 0.5 M MgCl2, 15% w/v PEG 4000, VAPOR DIFFUSION, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.4148.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.132α = 90
b = 98.737β = 90
c = 174.981γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2002-11-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-BM1.0APS17-BM

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
125091.30.04513.234113233.6
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)
22.0754.80.3242

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 REPLACEMENTTHROUGHOUTPDB entry 1ERR243.733307510350.212280.210450.27098RANDOM42.769
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]
2.680.24-2.92
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.679
r_dihedral_angle_4_deg22.448
r_dihedral_angle_3_deg16.605
r_dihedral_angle_1_deg5.252
r_scangle_it4.157
r_scbond_it2.983
r_mcangle_it1.828
r_angle_refined_deg1.572
r_mcbond_it1.395
r_nbtor_refined0.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.679
r_dihedral_angle_4_deg22.448
r_dihedral_angle_3_deg16.605
r_dihedral_angle_1_deg5.252
r_scangle_it4.157
r_scbond_it2.983
r_mcangle_it1.828
r_angle_refined_deg1.572
r_mcbond_it1.395
r_nbtor_refined0.3
r_symmetry_hbond_refined0.26
r_nbd_refined0.229
r_symmetry_vdw_refined0.196
r_xyhbond_nbd_refined0.167
r_chiral_restr0.111
r_bond_refined_d0.017
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3654
Nucleic Acid Atoms
Solvent Atoms148
Heterogen Atoms66

Software

Software
Software NamePurpose
REFMACrefinement
MAR345dtbdata collection
HKL-2000data reduction
HKL-2000data scaling
AMoREphasing