1QKN

RAT OESTROGEN RECEPTOR BETA LIGAND-BINDING DOMAIN IN COMPLEX WITH ANTAGONIST RALOXIFENE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.87.5% (W/V) PEG 4000, 0.1M AMMONIUM ACETATE, 3% (W/V) DIMETHYLFORMAMIDE, 0.025M SODIUM ACETATE, PH 4.8
Crystal Properties
Matthews coefficientSolvent content
2.8757

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.55α = 90
b = 67.55β = 90
c = 148.2γ = 90
Symmetry
Space GroupP 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH1997-11-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

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
12.2525990.0778.5416904-332
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)
12.252.2998.70.46724

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1ERE2.2525168701691990.2040.263RANDOM47
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]
3.5923.592-6.691
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor32.9
p_staggered_tor18.4
p_scangle_it3.754
p_mcangle_it3.43
p_scbond_it2.516
p_mcbond_it2.183
p_planar_tor2
p_multtor_nbd0.335
p_singtor_nbd0.182
p_xyhbond_nbd0.166
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor32.9
p_staggered_tor18.4
p_scangle_it3.754
p_mcangle_it3.43
p_scbond_it2.516
p_mcbond_it2.183
p_planar_tor2
p_multtor_nbd0.335
p_singtor_nbd0.182
p_xyhbond_nbd0.166
p_chiral_restr0.136
p_planar_d0.044
p_angle_d0.038
p_bond_d0.014
p_plane_restr0.012
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 Atoms1750
Nucleic Acid Atoms
Solvent Atoms128
Heterogen Atoms38

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing