5S4F

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF003

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	88.257, 88.257, 38.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.260 - 1.131
R-factor	0.1757
Rwork	0.174
R-free	0.21280
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6woj
RMSD bond length	0.010
RMSD bond angle	1.050
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]	88.250	88.250	1.120
High resolution limit [Å]	1.100	6.020	1.100
Rmerge	0.110	0.060	1.834
Rmeas	0.120	0.066	2.166
Rpim	0.048	0.026	1.131
Total number of observations	678638	5520	20685
Number of reflections	121650
<I/σ(I)>	4.6	15.8	0.4
Completeness [%]	99.9	100	99.3
Redundancy	5.6	6.7	3.5
CC(1/2)	0.996	0.995	0.339

Crystallization Conditions

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