4QUT

Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) complexed with Histone H4-K(ac)12


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.5277.15apo crystals grew in 1.8-2.2 M ammonium sulphate, 0.1 M Bis-Tris, pH 5.5-6.5. Soaking performed in 28-32% PEG 3350, 50 mM bis-tris pH 5.5, 50 mM ammonium phosphate and 20% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K
Crystal Properties
Matthews coefficientSolvent content
3.8668.13

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.98α = 90
b = 78.98β = 90
c = 139.02γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV2012-11-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E SUPERBRIGHT1.5418

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
11.734.3498.20.0715.86.7283212831923.7
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)
11.71.7994.90.6652.45.93895

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (I)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTpdb id: 3DAI1.734.3422831926877144197.820.1890.163190.162310.17952RANDOM25.379
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]
0.030.030.03-0.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.31
r_dihedral_angle_4_deg17.258
r_dihedral_angle_3_deg13.608
r_long_range_B_refined9.986
r_long_range_B_other9.984
r_dihedral_angle_1_deg4.843
r_scangle_other3.156
r_scbond_it2.107
r_scbond_other2.107
r_mcangle_other1.815
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.31
r_dihedral_angle_4_deg17.258
r_dihedral_angle_3_deg13.608
r_long_range_B_refined9.986
r_long_range_B_other9.984
r_dihedral_angle_1_deg4.843
r_scangle_other3.156
r_scbond_it2.107
r_scbond_other2.107
r_mcangle_other1.815
r_mcangle_it1.794
r_angle_refined_deg1.548
r_mcbond_it1.173
r_mcbond_other1.081
r_angle_other_deg0.849
r_chiral_restr0.105
r_bond_refined_d0.016
r_gen_planes_refined0.009
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1116
Nucleic Acid Atoms
Solvent Atoms261
Heterogen Atoms49

Software

Software
Software NamePurpose
CrystalCleardata collection
PHASERphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling