5S18

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-321461

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	2020-07-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91259
Spacegroup name	P 43
Unit cell lengths	88.242, 88.242, 39.036
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.240 - 1.130
R-factor	0.1771
Rwork	0.175
R-free	0.21140
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	None
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]	88.250	88.250	1.150
High resolution limit [Å]	1.130	6.190	1.130
Rmerge	0.104	0.055	2.119
Rmeas	0.113	0.059	2.465
Rpim	0.045	0.023	1.234
Total number of observations	651089	5236	21255
Number of reflections	112724
<I/σ(I)>	5.7	24.2	0.4
Completeness [%]	99.9	100	98.8
Redundancy	5.8	6.9	3.8
CC(1/2)	0.998	0.996	0.366

Crystallization Conditions

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