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5S3R

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0014

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2020-05-21
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.91188
Spacegroup nameP 43
Unit cell lengths88.265, 88.265, 39.080
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution88.270 - 1.038
R-factor0.1716
Rwork0.170
R-free0.20140
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)6woj
RMSD bond length0.010
RMSD bond angle1.100
Data reduction softwareXDS
Data scaling softwareAimless (0.7.4)
Phasing softwareREFMAC
Refinement softwareBUSTER (2.10.3 (20-MAY-2020))
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]88.26088.2601.040
High resolution limit [Å]1.0205.5901.020
Rmerge0.0850.0711.608
Rmeas0.0930.0772.242
Rpim0.0370.0301.558
Total number of observations76888467048631
Number of reflections149746
<I/σ(I)>6.622.50.3
Completeness [%]97.799.879.4
Redundancy5.16.61.4
CC(1/2)0.9960.9930.249
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP0.1293.1530% PEG 3K

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