3ZRA

Structural basis for agonism and antagonism for a set of chemically related progesterone receptor modulators


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.520-30% POLYETHYLENE GLYCOL 3350, 0.1M HEPES PH 6.5, 100 MM MG2SO4, 10% GLYCEROL.
Crystal Properties
Matthews coefficientSolvent content
2.1843

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.305α = 90
b = 64.114β = 96.53
c = 69.932γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2006-02-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.928.1197.40.079.33.63812930
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)
11.91.9795.50.3882.6

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 DIFFRACTIONOTHERTHROUGHOUTNONE1.928.123616519631000.213570.211640.24844RANDOM37.03
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]
2.431.19-1.09-1.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.332
r_dihedral_angle_3_deg13.751
r_dihedral_angle_4_deg11.028
r_dihedral_angle_1_deg4.955
r_scangle_it2.572
r_scbond_it1.606
r_angle_refined_deg1.128
r_mcangle_it0.987
r_angle_other_deg0.836
r_mcbond_it0.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.332
r_dihedral_angle_3_deg13.751
r_dihedral_angle_4_deg11.028
r_dihedral_angle_1_deg4.955
r_scangle_it2.572
r_scbond_it1.606
r_angle_refined_deg1.128
r_mcangle_it0.987
r_angle_other_deg0.836
r_mcbond_it0.53
r_mcbond_other0.125
r_chiral_restr0.061
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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 Atoms4048
Nucleic Acid Atoms
Solvent Atoms85
Heterogen Atoms59

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata reduction
DTSCALEAVERAGEdata scaling