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5TI3

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17503468

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU MICROMAX-007 HF
Temperature [K]100
Detector technologyIMAGE PLATE
Collection date2014-06-03
DetectorRIGAKU RAXIS HTC
Wavelength(s)1.54
Spacegroup nameP 21 21 21
Unit cell lengths37.130, 43.890, 78.530
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution38.312 - 1.703
R-factor0.1493
Rwork0.147
R-free0.19440
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4o7a
RMSD bond length0.011
RMSD bond angle1.289
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER
Refinement softwarePHENIX (1.9_1692)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]38.3121.750
High resolution limit [Å]1.7007.6201.700
Rmerge0.1000.0860.221
Number of reflections14471
<I/σ(I)>13.8718.256.61
Completeness [%]99.095.590.6
Redundancy6.7
CC(1/2)0.9930.9900.948
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 17503468

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