5S4I

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF051

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	88.134, 88.134, 39.167
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.070 - 1.131
R-factor	0.1684
Rwork	0.166
R-free	0.20370
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6woj
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	BUSTER (2.10.3 (20-MAY-2020))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.070	44.070	1.190
High resolution limit [Å]	1.130	3.580	1.130
Rmerge	0.067	0.046	2.148
Rmeas	0.073	0.051	2.429
Rpim	0.029	0.020	1.112
Total number of observations	685526	23997	73136
Number of reflections	111637
<I/σ(I)>	9.8	37.8	0.6
Completeness [%]	99.3	99.9	99.1
Redundancy	6.1	6.5	4.5
CC(1/2)	0.998	0.997	0.460

Crystallization Conditions

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