5S31

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741959530

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	2020-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91188
Spacegroup name	P 43
Unit cell lengths	88.242, 88.242, 39.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.120 - 1.145
R-factor	0.1827
Rwork	0.181
R-free	0.22190
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6woj
RMSD bond length	0.010
RMSD bond angle	1.140
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]	44.120	44.120	1.210
High resolution limit [Å]	1.150	3.620	1.150
Rmerge	0.076	0.049	2.321
Rmeas	0.083	0.054	2.619
Rpim	0.033	0.021	1.197
Total number of observations	588073	22525	73684
Number of reflections	95795
<I/σ(I)>	7.7	32.8	0.5
Completeness [%]	88.4	97.2	99.9
Redundancy	6.1	6.4	4.7
CC(1/2)	0.998	0.996	0.499

Crystallization Conditions

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