5S47

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z940713508

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	88.193, 88.193, 39.142
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.360 - 1.090
R-factor	0.1679
Rwork	0.167
R-free	0.19650
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6woj
RMSD bond length	0.010
RMSD bond angle	1.100
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]	62.360	62.360	1.110
High resolution limit [Å]	1.090	5.970	1.090
Rmerge	0.094	0.068	1.887
Rmeas	0.103	0.074	2.201
Rpim	0.041	0.028	1.118
Total number of observations	705016	5764	21146
Number of reflections	123629
<I/σ(I)>	6.4	22.3	0.5
Completeness [%]	98.4	99.7	91.3
Redundancy	5.7	6.9	3.7
CC(1/2)	0.997	0.992	0.369

Crystallization Conditions

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