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8AOY

Small molecule stabilizer for ERalpha and 14-3-3 (1075478)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsPETRA III, DESY BEAMLINE P11
Synchrotron sitePETRA III, DESY
BeamlineP11
Temperature [K]100
Detector technologyPIXEL
Collection date2021-05-05
DetectorDECTRIS EIGER X 16M
Wavelength(s)1.033200
Spacegroup nameC 2 2 21
Unit cell lengths82.377, 112.627, 62.565
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution41.860 - 1.400
R-factor0.12693
Rwork0.126
R-free0.15290
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4jc3
RMSD bond length0.012
RMSD bond angle1.600
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwareMOLREP
Refinement softwareREFMAC (5.8.0267)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]41.8601.451
High resolution limit [Å]1.4001.401
Number of reflections567825546
<I/σ(I)>37.2
Completeness [%]98.9
Redundancy13.5
CC(1/2)0.9980.994
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP2770.095 M HEPES (pH 7.7), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol

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