5S74

PanDDA analysis group deposition of ground-state model of SARS-CoV-2 Nsp3 macrodomain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91188
Spacegroup name	P 43
Unit cell lengths	87.877, 87.877, 38.634
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.220 - 0.960
R-factor	0.1769
Rwork	0.176
R-free	0.18520
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6woj
RMSD bond length	0.017
RMSD bond angle	1.838
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.270	62.270	0.970
High resolution limit [Å]	0.950	2.590	0.950
Rmerge	0.074	0.059	1.226
Number of reflections	138299
<I/σ(I)>	9.1	45.5	0.1
Completeness [%]	80.8	100	7.4
CC(1/2)	1.000	0.990	0.330

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	0.1	293.15	30% PEG 3K