5FE8

Crystal structure of human PCAF bromodomain in complex with compound SL1126 (compound 12)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3GG3pdb id 3GG3

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP277.1521-35% PEG 3350, 0.1 M Bis-Tris pH 5.5-7.0 or 21-40% medium-molecular-weight PEG smears (MMW PEG smears) buffered either with 0.1 M Bis-Tris pH 6.0-7.5 or 0.1 M Tris pH 7.5-8.8
Crystal Properties
Matthews coefficientSolvent content
3.3663.39

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 99.67α = 90
b = 99.67β = 90
c = 99.625γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBruker Platinum 1352012-01-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEBRUKER AXS MICROSTAR1.54165

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
12.139.699.90.06317.96.92152334.9
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)
12.12.2199.80.5372.14

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 REPLACEMENTTHROUGHOUTpdb id 3GG32.133.2120417110399.870.195450.193440.23252RANDOM44.247
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]
0.160.080.16-0.51
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.137
r_dihedral_angle_4_deg20.405
r_dihedral_angle_3_deg14.635
r_long_range_B_refined7.142
r_long_range_B_other7.141
r_dihedral_angle_1_deg5.73
r_scangle_other2.68
r_mcangle_it1.94
r_mcangle_other1.94
r_scbond_it1.678
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.137
r_dihedral_angle_4_deg20.405
r_dihedral_angle_3_deg14.635
r_long_range_B_refined7.142
r_long_range_B_other7.141
r_dihedral_angle_1_deg5.73
r_scangle_other2.68
r_mcangle_it1.94
r_mcangle_other1.94
r_scbond_it1.678
r_scbond_other1.677
r_angle_refined_deg1.498
r_angle_other_deg1.365
r_mcbond_it1.231
r_mcbond_other1.208
r_chiral_restr0.084
r_bond_refined_d0.015
r_gen_planes_refined0.009
r_bond_other_d0.007
r_gen_planes_other0.007
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 Atoms1808
Nucleic Acid Atoms
Solvent Atoms234
Heterogen Atoms53

Software

Software
Software NamePurpose
REFMACrefinement
PROTEUM PLUSdata reduction
SCALAdata scaling
PHASERphasing