4FLP

Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor JQ1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP82770.1M BisTris propane pH 8.0, 0.15M KSCN, 25% PEG3350, 10% EtGly , VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.4449.59

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.4α = 90
b = 57.42β = 90
c = 128.69γ = 90
Symmetry
Space GroupP 21 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2011-01-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9763DiamondI03

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
12.237.499.50.110.117.23.41472914655
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)
12.22.3299.90.6550.6551.13.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTEnsemble of 2RFJ, 2OSS, 2OUO, 2GRC, 2OO1, 3DAI, 3D7C, 3DWY2.2342.84141681341970899.710.213430.211130.25487RANDOM37.929
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]
0.42-0.490.07
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.596
r_dihedral_angle_3_deg18.006
r_scangle_it11.799
r_dihedral_angle_4_deg11.536
r_scbond_it9.847
r_mcangle_it6.335
r_dihedral_angle_1_deg5.893
r_mcbond_it4.17
r_angle_refined_deg1.66
r_mcbond_other1.259
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.596
r_dihedral_angle_3_deg18.006
r_scangle_it11.799
r_dihedral_angle_4_deg11.536
r_scbond_it9.847
r_mcangle_it6.335
r_dihedral_angle_1_deg5.893
r_mcbond_it4.17
r_angle_refined_deg1.66
r_mcbond_other1.259
r_angle_other_deg0.923
r_chiral_restr0.086
r_bond_refined_d0.015
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1730
Nucleic Acid Atoms
Solvent Atoms59
Heterogen Atoms63

Software

Software
Software NamePurpose
SCALAdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
DNAdata collection
MOSFLMdata reduction