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9G7P

Crystal structure of Shewanella putrefaciens PE-like toxin, Spx

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04
Synchrotron siteDiamond
BeamlineI04
Temperature [K]100
Detector technologyPIXEL
Collection date2021-07-30
DetectorDECTRIS EIGER2 XE 16M
Wavelength(s)0.9795
Spacegroup nameP 31
Unit cell lengths121.196, 121.196, 125.216
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution104.830 - 1.861
Rwork0.185
R-free0.22040
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.004
RMSD bond angle1.283
Data reduction softwareDIALS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0267)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]104.8301.820
High resolution limit [Å]1.7901.790
Rmerge0.2803.695
Rmeas0.2873.784
Rpim0.0620.811
Number of reflections1935179625
<I/σ(I)>7.50.4
Completeness [%]100.099.7
Redundancy21.521.2
CC(1/2)0.9970.339
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7294.150.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000 (condition C10 of the PACT premier Screen, Molecular Dimensions)

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