2NW4

Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with BMS-564929


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP0.88M NA TARTRATE, 0.1M NA HEPES, VAPOR DIFFUSION, HANGING DROP
Crystal Properties
Matthews coefficientSolvent content
2.3442.36

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.64α = 90
b = 65.62β = 90
c = 70.83γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++"BLUE" CONFOCAL2002-04-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200

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
132599.40.146136.65527
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)
33.1198.50.4563.45.5

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 DIFFRACTIONMRTHROUGHOUT1I37318.2548130499.80.2490.293RANDOM26.2
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]
21.8-10.31-11.48
RMS Deviations
KeyRefinement Restraint Deviation
o_dihedral_angle_d20.5
o_scangle_it2.86
o_mcangle_it2.27
o_scbond_it1.81
o_angle_deg1.4
o_mcbond_it1.29
o_improper_angle_d1.05
o_bond_d0.009
o_bond_d_na
o_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
o_dihedral_angle_d20.5
o_scangle_it2.86
o_mcangle_it2.27
o_scbond_it1.81
o_angle_deg1.4
o_mcbond_it1.29
o_improper_angle_d1.05
o_bond_d0.009
o_bond_d_na
o_bond_d_prot
o_angle_d
o_angle_d_na
o_angle_d_prot
o_angle_deg_na
o_angle_deg_prot
o_dihedral_angle_d_na
o_dihedral_angle_d_prot
o_improper_angle_d_na
o_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2002
Nucleic Acid Atoms
Solvent Atoms8
Heterogen Atoms21

Software

Software
Software NamePurpose
AMoREphasing
DENZOdata reduction
SCALEPACKdata scaling
CNSrefinement