9E31

Discovery of Potent, Highly Selective and Efficacious SMARCA2 Degraders - Compound 6


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4QY4 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP277.150.01 M ZnCl2 15% v/v PEG 6000 5.5% v/v ethylene glycol
Crystal Properties
Matthews coefficientSolvent content
2.5952.53

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.03α = 90
b = 66.03β = 90
c = 88.81γ = 120
Symmetry
Space GroupP 31

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray95PIXELDECTRIS PILATUS3 6M2022-10-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL45XU1.0000SPring-8BL45XU

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)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
11.9648.0899.90.1790.1880.0580.9969.210.531037
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.962.0199.51.1951.2550.3840.80510.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.9648.0829669135499.830.19660.194710.23829RANDOM28.307
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]
0.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg15.048
r_dihedral_angle_2_deg7.919
r_long_range_B_refined6.281
r_long_range_B_other6.281
r_dihedral_angle_1_deg5.499
r_scangle_other5.181
r_scbond_it3.36
r_scbond_other3.359
r_mcangle_it3.222
r_mcangle_other3.221
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg15.048
r_dihedral_angle_2_deg7.919
r_long_range_B_refined6.281
r_long_range_B_other6.281
r_dihedral_angle_1_deg5.499
r_scangle_other5.181
r_scbond_it3.36
r_scbond_other3.359
r_mcangle_it3.222
r_mcangle_other3.221
r_mcbond_it2.331
r_mcbond_other2.33
r_angle_refined_deg1.633
r_angle_other_deg0.536
r_chiral_restr0.082
r_gen_planes_refined0.009
r_bond_refined_d0.007
r_bond_other_d0.001
r_gen_planes_other0.001
r_dihedral_angle_4_deg
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2870
Nucleic Acid Atoms
Solvent Atoms195
Heterogen Atoms102

Software

Software
Software NamePurpose
REFMACrefinement
Aimlessdata scaling
XDSdata reduction
REFMACphasing