3I3J

Crystal Structure of the Bromodomain of Human EP300


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3DWY3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental modelPDB 2NXB3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental modelPDB 2OO13DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental modelPDB 2OSS3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental modelPDB 2OUO3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental modelPDB 2RFJ3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental modelPDB 3DAI3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental modelPDB 3D7C3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.527730w/v PEG 3350, 0.2M ammonium_sulfate, 5.5pH Bis-Tris, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.3748.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.899α = 90
b = 86.186β = 96.98
c = 149.897γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2009-03-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA1.000SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.3337.5899.60.1170.11710.34.76992869648
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.332.4699.20.820.8224.510054

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENT3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C2.3332.3020.017022564495184291.840.2310.2310.2290.27558.678
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]
9.41212.514-11.1941.782
RMS Deviations
KeyRefinement Restraint Deviation
f_dihedral_angle_d16.618
f_angle_d0.997
f_chiral_restr0.082
f_bond_d0.007
f_plane_restr0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11074
Nucleic Acid Atoms
Solvent Atoms277
Heterogen Atoms26

Software

Software
Software NamePurpose
SCALAdata scaling
PHASERphasing
PHENIXrefinement
PDB_EXTRACTdata extraction
CrystalCleardata collection
MOSFLMdata reduction