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6FDG

Novel crystal structure of DHNA-CoA Thioesterase from Staphylococcus aureus

Replaces:  5LQL
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsPETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron sitePETRA III, EMBL c/o DESY
BeamlineP14 (MX2)
Temperature [K]100
Detector technologyPIXEL
Collection date2017-10-02
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.9763
Spacegroup nameP 1 21 1
Unit cell lengths53.607, 90.783, 75.378
Unit cell angles90.00, 92.00, 90.00
Refinement procedure
Resolution75.330 - 1.300
R-factor0.17917
Rwork0.178
R-free0.19767
Structure solution methodSAD
RMSD bond length0.032
RMSD bond angle2.677
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwareAuto-Rickshaw
Refinement softwareREFMAC (5.8.0158)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]75.3301.330
High resolution limit [Å]1.3001.300
Number of reflections164237
<I/σ(I)>19.9
Completeness [%]97.996.1
Redundancy6.9
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7293100 mM HEPES-Na pH 7.0, 1.0 M lithium sulphate

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