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4O74

Crystal structure of the first bromodomain of human BRD4 in complex with BI 2536

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 22-BM
Synchrotron siteAPS
Beamline22-BM
Temperature [K]93
Detector technologyCCD
Collection date2013-10-31
DetectorMARMOSAIC 225 mm CCD
Wavelength(s)1.00
Spacegroup nameP 21 21 21
Unit cell lengths42.407, 59.543, 114.141
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution29.551 - 1.450
Rwork0.150
R-free0.17850
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2oss
RMSD bond length0.009
RMSD bond angle1.330
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwarePHENIX ((phenix.refine: 1.8.2_1309))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]30.0001.480
High resolution limit [Å]1.4501.450
Number of reflections52238
<I/σ(I)>48.94.9
Completeness [%]99.9100
Redundancy7.16
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.529112.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM BI2536, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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