5S1G

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-108952

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	2020-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91259
Spacegroup name	P 43
Unit cell lengths	88.375, 88.375, 39.274
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.380 - 1.110
R-factor	0.1658
Rwork	0.164
R-free	0.19650
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	None
RMSD bond length	0.010
RMSD bond angle	1.080
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]	88.350	88.350	1.080
High resolution limit [Å]	1.060	5.810	1.060
Rmerge	0.104	0.056	1.817
Rmeas	0.113	0.061	2.267
Rpim	0.046	0.024	1.332
Total number of observations	721072	6199	15060
Number of reflections	136813
<I/σ(I)>	4.5	15.7	0.2
Completeness [%]	99.4	100	91
Redundancy	5.3	6.7	2.5
CC(1/2)	0.997	0.994	0.331

Crystallization Conditions

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