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6YQN

Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW9

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID30B
Synchrotron siteESRF
BeamlineID30B
Temperature [K]100
Detector technologyPIXEL
Collection date2017-11-30
DetectorDECTRIS PILATUS3 6M
Wavelength(s)0.70848
Spacegroup nameP 21 21 21
Unit cell lengths37.254, 44.338, 78.256
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution39.150 - 1.050
R-factor0.164805061865
Rwork0.164
R-free0.17622
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)3mxf
RMSD bond length0.005
RMSD bond angle0.822
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHENIX
Refinement softwarePHENIX (1.10.1_2155)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]78.3001.070
High resolution limit [Å]1.0501.050
Rmerge0.0840.690
Number of reflections613703002
<I/σ(I)>14.32.8
Completeness [%]100.0
Redundancy11.6
CC(1/2)0.9980.896
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP277Protein solution: 10 mg/ml in 10 mM HEPES, pH 7.5, 150 mM NaCl, 0.5 mM TCEP, and 5% glycerol. 50 mM stock solution of TW12 in DMSO added to give a final inhibitor concentration 1.5 mM. Reservoir buffer: 24% PEG 3350, 0.1 M sodium formate, 15% ethylene glycol and 0.1 M bis-Tris-propane pH 7.3. Ratio protein/reservoir solution = 2:1

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