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9BSH

Staphylococcus aureus exfoliative toxin A D164A variant

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsCLSI BEAMLINE 08B1-1
Synchrotron siteCLSI
Beamline08B1-1
Temperature [K]100
Detector technologyPIXEL
Collection date2023-08-16
DetectorDECTRIS PILATUS3 6M
Wavelength(s)1.18069
Spacegroup nameP 1 21 1
Unit cell lengths48.551, 66.543, 81.810
Unit cell angles90.00, 94.17, 90.00
Refinement procedure
Resolution51.570 - 1.350
R-factor0.2003
Rwork0.199
R-free0.22710
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.006
RMSD bond angle0.958
Data reduction softwareDIALS
Data scaling softwareDIALS
Phasing softwareMOLREP
Refinement softwarePHENIX ((1.20.1_4487: ???))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]66.6201.370
High resolution limit [Å]1.3501.350
Rmerge0.0800.344
Rmeas0.0880.381
Rpim0.0370.160
Number of reflections1097875330
<I/σ(I)>21.86.5
Completeness [%]96.495.3
Redundancy6.25.8
CC(1/2)0.9960.675
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2980.1M magnesium formate, 17.5% PEG 3350 (MCSG1 G10), 2:2 uL protein:mother liquor with a protein concentration of 17.5 mg/mL

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