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5WGG

Structural Insights into Thioether Bond Formation in the Biosynthesis of Sactipeptides

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 21-ID-D
Synchrotron siteAPS
Beamline21-ID-D
Temperature [K]100
Detector technologyPIXEL
Collection date2017-02-21
DetectorDECTRIS EIGER X 9M
Wavelength(s)1.0781
Spacegroup nameP 21 21 2
Unit cell lengths68.917, 153.766, 51.822
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution28.694 - 2.036
R-factor0.1908
Rwork0.189
R-free0.22500
Structure solution methodSAD
RMSD bond length0.010
RMSD bond angle1.509
Data reduction softwareHKL-3000
Data scaling softwareSCALEPACK
Phasing softwareautoSHARP
Refinement softwarePHENIX (1.10.1_2155)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]30.00030.0002.090
High resolution limit [Å]2.0505.5502.050
Rmerge0.0680.0550.498
Rmeas0.0760.0620.574
Rpim0.0350.0270.279
Total number of observations158323
Number of reflections354121725
<I/σ(I)>11.3
Completeness [%]98.899.298.1
Redundancy4.54.93.9
CC(1/2)0.9960.820
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP72980.1M Tris-HCl 0.2M calcium acetate, 20% polyethylene glycol 3,000

221051

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