5LKX

Crystal structure of the p300 acetyltransferase catalytic core with propionyl-coenzyme A.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP277Tris, PEG MME 2000, DMSO
Crystal Properties
Matthew coefficientSolvent content
3.160.27

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 93.81α = 90
b = 155.26β = 90
c = 109.79γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 2M2015-11-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-20.872600ESRFID23-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rrim I (All)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
12.523099.50.1510.495.227348
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rrim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.522.5498.31.1051.485.3

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT4BHW2.523025997135199.590.208280.206710.23944RANDOM55.942
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]
3.09-3.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.045
r_dihedral_angle_4_deg16.216
r_dihedral_angle_3_deg12.912
r_long_range_B_refined10.771
r_long_range_B_other10.768
r_scangle_other6.426
r_mcangle_it5.903
r_mcangle_other5.902
r_dihedral_angle_1_deg5.737
r_scbond_it3.956
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.045
r_dihedral_angle_4_deg16.216
r_dihedral_angle_3_deg12.912
r_long_range_B_refined10.771
r_long_range_B_other10.768
r_scangle_other6.426
r_mcangle_it5.903
r_mcangle_other5.902
r_dihedral_angle_1_deg5.737
r_scbond_it3.956
r_scbond_other3.956
r_mcbond_it3.629
r_mcbond_other3.629
r_angle_refined_deg1.321
r_angle_other_deg1.028
r_chiral_restr0.068
r_bond_refined_d0.011
r_gen_planes_refined0.007
r_bond_other_d0.004
r_gen_planes_other0.002
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_scangle_it
r_metal_ion_refined
r_metal_ion_other
r_sphericity_bonded
r_rigid_bond_restr
r_sphericity_free
r_symmetry_vdw_refined
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4496
Nucleic Acid Atoms
Solvent Atoms171
Heterogen Atoms72

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing