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8BZP

JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X06SA
Synchrotron siteSLS
BeamlineX06SA
Temperature [K]100
Detector technologyPIXEL
Collection date2022-06-29
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.9188
Spacegroup nameP 21 21 2
Unit cell lengths109.797, 155.376, 43.960
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution46.840 - 1.860
R-factor0.19
Rwork0.189
R-free0.21620
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4x21
RMSD bond length0.008
RMSD bond angle0.936
Data reduction softwareXDS
Data scaling softwareXDS
Phasing softwarePHASER
Refinement softwarePHENIX (1.20.1_4487)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0001.970
High resolution limit [Å]1.8601.860
Rmeas0.1142.500
Number of reflections6386810233
<I/σ(I)>13.951.05
Completeness [%]99.499.9
Redundancy13.413.6
CC(1/2)0.9900.540
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP6291Protein was concentrated to 7-9 mg/ml and incubated with (final conc.): 1mM AMP-PCP, 0.4 mM Zwittergent and 10% EG. Protein was mixed 2+2 ul with mother liquor containing: 100 mM BisTris pH=6, PEG3350 27% and NaCl 200 mM

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