2QE4 | pdb_00002qe4

Estrogen receptor alpha ligand-binding domain in complex with a benzopyran agonist


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.8298100 mM MES pH 6.8, 0.5 M MgCl2, 15% w/v PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.0941.13

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 103.915α = 90
b = 54.091β = 91.24
c = 84.169γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102003-07-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID1.00000APS17-ID

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
12.447.9893.50.06316.22.718414172172.5429.9
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)
2.42.4980.80.3012.552.31813

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.447.9817216102093.30.2410.2410.240.2790.28RANDOM46.6
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]
-12.29-1.849.263.03
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d19.7
c_scangle_it3.41
c_mcangle_it2.47
c_scbond_it2.27
c_mcbond_it1.49
c_angle_deg1.2
c_improper_angle_d0.74
c_bond_d0.008
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d19.7
c_scangle_it3.41
c_mcangle_it2.47
c_scbond_it2.27
c_mcbond_it1.49
c_angle_deg1.2
c_improper_angle_d0.74
c_bond_d0.008
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3274
Nucleic Acid Atoms
Solvent Atoms31
Heterogen Atoms48

Software

Software
Software NamePurpose
CNXrefinement
ADSCdata collection
HKL-2000data reduction
HKL-2000data scaling
AMoREphasing