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4PS5

Crystal structure of the first bromodomain of human BRD4 in complex with TG101348

Replaces:  4O73
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 22-ID
Synchrotron siteAPS
Beamline22-ID
Temperature [K]93
Detector technologyCCD
Collection date2013-10-09
DetectorMARMOSAIC 300 mm CCD
Wavelength(s)1.00
Spacegroup nameP 21 21 21
Unit cell lengths42.169, 59.366, 111.879
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution33.673 - 1.400
Rwork0.151
R-free0.17960
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2oss
RMSD bond length0.008
RMSD bond angle1.206
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwarePHENIX ((phenix.refine: 1.8.4_1496))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]33.6801.420
High resolution limit [Å]1.4001.400
Number of reflections55276
<I/σ(I)>343.4
Completeness [%]98.490.8
Redundancy4.52.9
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 TG101348, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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