5S3V

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0120

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	88.153, 88.153, 38.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.150 - 1.119
R-factor	0.1607
Rwork	0.159
R-free	0.19470
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6woj
RMSD bond length	0.010
RMSD bond angle	1.090
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]	88.070	88.070	1.100
High resolution limit [Å]	1.080	5.910	1.080
Rmerge	0.111	0.045	1.486
Rmeas	0.122	0.049	1.773
Rpim	0.049	0.019	0.950
Total number of observations	684325	5887	19007
Number of reflections	127463
<I/σ(I)>	4	17.4	0.2
Completeness [%]	99.3	100	94.6
Redundancy	5.4	6.9	3.2
CC(1/2)	0.997	0.996	0.414

Crystallization Conditions

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