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5SON

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000920153280 - (R) isomer

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALS BEAMLINE 8.3.1
Synchrotron siteALS
Beamline8.3.1
Temperature [K]100
Detector technologyPIXEL
Collection date2020-07-25
DetectorDECTRIS PILATUS3 6M
Wavelength(s)0.88557
Spacegroup nameP 43
Unit cell lengths88.795, 88.795, 39.325
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution44.400 - 1.050
R-factor0.1575
Rwork0.157
R-free0.17830
Structure solution methodMOLECULAR REPLACEMENT
Data reduction softwareXDS (Jan 10, 2022)
Data scaling softwareXSCALE
Phasing softwarePHASER (2.8.3)
Refinement softwarePHENIX (1.20.1_4487)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]44.40044.4001.110
High resolution limit [Å]1.0503.1401.050
Rmerge0.0590.0390.922
Rmeas0.0640.0421.005
Total number of observations917221
Number of reflections142725552422884
<I/σ(I)>11.3935.91.41
Completeness [%]99.999.999.7
Redundancy6.4266.2256.304
CC(1/2)0.9990.9990.843
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP9.5293100 mM CHES, 28% PEG 3000

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