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5RT9

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388280

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRL BEAMLINE BL12-1
Synchrotron siteSSRL
BeamlineBL12-1
Temperature [K]100
Detector technologyPIXEL
Collection date2020-07-13
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.88557
Spacegroup nameP 43
Unit cell lengths88.742, 88.742, 39.392
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution39.690 - 1.010
R-factor0.1712
Rwork0.171
R-free0.18520
Structure solution methodMOLECULAR REPLACEMENT
Data reduction softwareXDS (0.94)
Data scaling softwareXSCALE
Phasing softwarePHASER (2.8.3)
Refinement softwarePHENIX (1.18.2_3874)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]39.69039.6901.070
High resolution limit [Å]1.0103.0301.010
Rmerge0.0550.0411.866
Rmeas0.0600.0452.048
Total number of observations1027174
Number of reflections156482611223700
<I/σ(I)>11.8441.740.78
Completeness [%]98.499.392.8
Redundancy6.5646.8825.835
CC(1/2)0.9980.9970.679
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP9.5293100 mM CHES, 28% PEG 3000

219140

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