1HJ1

RAT OESTROGEN RECEPTOR BETA LIGAND-BINDING DOMAIN IN COMPLEX WITH PURE ANTIOESTROGEN ICI164,384


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.57.0% (W/V) PEG 2000 MONOMETHYL ETHER 0.0035M NICKEL CHLORIDE 0.035M TRIS-HCL, PH 8.5
Crystal Properties
Matthews coefficientSolvent content
2.2244

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.38α = 90
b = 82.67β = 90
c = 106.34γ = 90
Symmetry
Space GroupI 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 41999-02-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.32098.20.0614.4412201-348.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.32.3498.60.32624

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1QKN2.3201132858798.20.219660.25051RANDOM53
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
p_transverse_tor35
p_staggered_tor17.7
p_scangle_it3.301
p_mcangle_it2.928
p_scbond_it2.075
p_mcbond_it1.839
p_planar_tor1.7
p_multtor_nbd0.184
p_singtor_nbd0.182
p_xyhbond_nbd0.148
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor35
p_staggered_tor17.7
p_scangle_it3.301
p_mcangle_it2.928
p_scbond_it2.075
p_mcbond_it1.839
p_planar_tor1.7
p_multtor_nbd0.184
p_singtor_nbd0.182
p_xyhbond_nbd0.148
p_chiral_restr0.121
p_planar_d0.039
p_angle_d0.035
p_bond_d0.012
p_plane_restr0.011
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1582
Nucleic Acid Atoms
Solvent Atoms46
Heterogen Atoms51

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
CCP4phasing
REFMACrefinement