1R5K

Human Estrogen Receptor alpha Ligand-Binding Domain In Complex With GW5638


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1ERTPDB ENTRY 1ERT

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.7277Ethylene imine polymer, tri-sodium citrate, sodium chloride, yttrium chloride hexahydrate, pH 5.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
5.3376.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 136.031α = 90
b = 136.031β = 90
c = 357.626γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray105CCDADSC QUANTUM 42002-08-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-BM-C0.9APS14-BM-C

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
12.65300.07212.77.65507553588
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.652.7996.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)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 1ERT2.727.955074345583516094.850.207880.204770.23561RANDOM45.993
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]
0.720.360.72-1.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.642
r_mcangle_it1.537
r_scangle_it1.475
r_angle_refined_deg1.339
r_mcbond_it0.867
r_scbond_it0.845
r_angle_other_deg0.661
r_symmetry_vdw_other0.368
r_symmetry_vdw_refined0.306
r_nbd_other0.267
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.642
r_mcangle_it1.537
r_scangle_it1.475
r_angle_refined_deg1.339
r_mcbond_it0.867
r_scbond_it0.845
r_angle_other_deg0.661
r_symmetry_vdw_other0.368
r_symmetry_vdw_refined0.306
r_nbd_other0.267
r_nbd_refined0.259
r_xyhbond_nbd_refined0.244
r_symmetry_hbond_refined0.12
r_nbtor_other0.103
r_chiral_restr0.069
r_bond_refined_d0.014
r_gen_planes_refined0.004
r_gen_planes_other0.003
r_bond_other_d0.001
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5636
Nucleic Acid Atoms
Solvent Atoms39
Heterogen Atoms81

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
EPMRphasing