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9AUZ

Crystal structure of S. aureus GuaB dCBS with inhibitor GNE9979

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 24-ID-C
Synchrotron siteAPS
Beamline24-ID-C
Temperature [K]100
Detector technologyPIXEL
Collection date2019-02-28
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.9792
Spacegroup nameI 4
Unit cell lengths100.627, 100.627, 64.907
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution71.150 - 1.940
R-factor0.218
Rwork0.217
R-free0.24900
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.010
RMSD bond angle1.110
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareBUSTER (2.11.6)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]71.1502.040
High resolution limit [Å]1.9401.940
Rmerge0.1331.048
Rmeas0.1451.152
Rpim0.0570.469
Total number of observations14955619840
Number of reflections239983452
<I/σ(I)>8.32.1
Completeness [%]99.2
Redundancy6.25.7
CC(1/2)0.9960.824
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP92930.1M Bicine pH 9, 0.1M NaCl, 30% PEG550 MME

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