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7R9C

Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 24-ID-C
Synchrotron siteAPS
Beamline24-ID-C
Temperature [K]100
Detector technologyPIXEL
Collection date2020-12-03
DetectorDECTRIS PILATUS3 6M
Wavelength(s)0.979
Spacegroup nameP 2 21 21
Unit cell lengths29.948, 37.553, 110.959
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution35.570 - 1.500
R-factor0.1703
Rwork0.168
R-free0.21570
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)6wgx
Data reduction softwareXDS
Data scaling softwareAimless (0.5.32)
Phasing softwarePHASER
Refinement softwarePHENIX (1.19.2_4158)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]35.57035.5701.530
High resolution limit [Å]1.5008.2301.500
Rmerge0.0680.0261.422
Rmeas0.0760.0291.601
Rpim0.0340.0120.715
Total number of observations944216173435
Number of reflections19998138776
<I/σ(I)>16.6621
Completeness [%]97.090.180.6
Redundancy4.74.54.4
CC(1/2)0.9980.9980.539
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2950.1 M bis-tris propane, 20 % PEG 3350

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