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5RSK

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000901381520_N3

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALS BEAMLINE 8.3.1
Synchrotron siteALS
Beamline8.3.1
Temperature [K]100
Detector technologyPIXEL
Collection date2020-07-08
DetectorDECTRIS PILATUS3 6M
Wavelength(s)0.88557
Spacegroup nameP 43
Unit cell lengths88.649, 88.649, 39.456
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution39.650 - 1.000
R-factor0.1541
Rwork0.154
R-free0.16400
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]39.65039.6501.060
High resolution limit [Å]1.0003.0001.000
Rmerge0.0390.0240.565
Rmeas0.0420.0260.624
Total number of observations1046699
Number of reflections164965638226399
<I/σ(I)>19.0762.812.26
Completeness [%]99.999.899.4
Redundancy6.3456.3435.544
CC(1/2)1.0000.9990.886
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP9.5293100 mM CHES, 28% PEG 3000

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PDB entries from 2024-05-15

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