2JFA

ESTROGEN RECEPTOR ALPHA LBD IN COMPLEX WITH AN AFFINITY-SELECTED COREPRESSOR PEPTIDE


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2BJ4PDB ENTRY 2BJ4

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.60.35M AMMONIUM SULPHATE, 0.7M LITHIUM SULPHATE, 0.07M TRI-SODIUM CITRATE PH5.6, pH 5.60
Crystal Properties
Matthews coefficientSolvent content
4.673.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 126.573α = 90
b = 126.573β = 90
c = 113.429γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2005-09-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
12.553099.90.0613.45.434500-359.2
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)
12.552.591000.4625.4

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 2BJ42.553032733173599.90.1940.1930.213RANDOM42.46
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]
2.731.362.73-4.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.706
r_dihedral_angle_4_deg20.921
r_dihedral_angle_3_deg15.092
r_dihedral_angle_1_deg5.214
r_scangle_it3.264
r_scbond_it2.094
r_angle_other_deg1.867
r_angle_refined_deg1.561
r_mcangle_it1.222
r_mcbond_it0.714
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.706
r_dihedral_angle_4_deg20.921
r_dihedral_angle_3_deg15.092
r_dihedral_angle_1_deg5.214
r_scangle_it3.264
r_scbond_it2.094
r_angle_other_deg1.867
r_angle_refined_deg1.561
r_mcangle_it1.222
r_mcbond_it0.714
r_symmetry_hbond_refined0.337
r_nbd_refined0.24
r_symmetry_vdw_other0.223
r_nbtor_refined0.191
r_nbd_other0.186
r_symmetry_vdw_refined0.173
r_xyhbond_nbd_refined0.13
r_nbtor_other0.09
r_chiral_restr0.082
r_bond_refined_d0.015
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
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 Atoms3695
Nucleic Acid Atoms
Solvent Atoms86
Heterogen Atoms88

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing