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8IVG

Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSOLEIL BEAMLINE PROXIMA 1
Synchrotron siteSOLEIL
BeamlinePROXIMA 1
Temperature [K]100
Detector technologyPIXEL
Collection date2013-12-25
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.9786
Spacegroup nameP 61
Unit cell lengths103.149, 103.149, 55.004
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution46.840 - 1.800
R-factor0.1583
Rwork0.157
R-free0.18560
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.002
RMSD bond angle0.653
Data reduction softwareXDS
Data scaling softwareSCALA
Phasing softwarePHASER
Refinement softwarePHENIX (1.20_4459)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]46.8401.850
High resolution limit [Å]1.8001.800
Rmerge0.0470.310
Number of reflections304862053
<I/σ(I)>12.12.5
Completeness [%]98.1
Redundancy4.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION7.52786-10 mg/mL and crystallized with the solution with 0.1M Na acetate (pH5.0) and 1.5M di-ammonium sulfate or the solution with 0.1M Na acetate (pH5.0), 1.5M di-ammonium, and 0.1- 0.15M NaCl

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