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8PF2

Structure of the Histidine Kinase CheA ATP-Binding domain in complex with compound ODDHK16

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALBA BEAMLINE XALOC
Synchrotron siteALBA
BeamlineXALOC
Temperature [K]100
Detector technologyPIXEL
Collection date2019-04-03
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.979510
Spacegroup nameP 1 21 1
Unit cell lengths40.966, 59.120, 67.064
Unit cell angles90.00, 97.28, 90.00
Refinement procedure
Resolution66.524 - 2.100
Rwork0.185
R-free0.24550
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.015
RMSD bond angle2.169
Data reduction softwareDIALS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0415)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]66.5242.160
High resolution limit [Å]2.1002.100
Rmerge0.1291.205
Rmeas0.1541.451
Rpim0.0830.796
Number of reflections184561301
<I/σ(I)>9.2
Completeness [%]98.8
Redundancy6.76.7
CC(1/2)0.9940.682
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP5294.15PEG 8000 30% Ammonium acetate 0.6 M Sodium acetate 0.065 M ph 4.5

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