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7YC9

Co-crystal structure of BTK kinase domain with inhibitor

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSPRING-8 BEAMLINE BL45XU
Synchrotron siteSPring-8
BeamlineBL45XU
Temperature [K]93
Detector technologyPIXEL
Collection date2022-04-23
DetectorDECTRIS PILATUS3 6M
Wavelength(s)1.0
Spacegroup nameP 21 21 21
Unit cell lengths53.232, 58.177, 95.258
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution46.470 - 1.400
R-factor0.1667
Rwork0.166
R-free0.18740
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)6j6m
RMSD bond length0.006
RMSD bond angle0.891
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX (1.19.2_4158)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]47.6301.430
High resolution limit [Å]1.4001.400
Number of reflections587043040
<I/σ(I)>16.1
Completeness [%]99.5
Redundancy4.3
CC(1/2)0.9980.950
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2770.1M Sodium cacodylate trihydrate pH 7.0, 0.2M Ammonium sulfate, 26% PEG8000

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