5S24

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-697611

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	2020-07-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91257
Spacegroup name	P 43
Unit cell lengths	88.295, 88.295, 38.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.300 - 1.140
R-factor	0.1867
Rwork	0.185
R-free	0.22210
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	None
RMSD bond length	0.010
RMSD bond angle	1.060
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]	88.300	88.300	1.150
High resolution limit [Å]	1.130	6.090	1.130
Rmerge	0.097	0.051	1.501
Rmeas	0.107	0.056	1.747
Rpim	0.043	0.022	0.876
Total number of observations	634134	5464	21280
Number of reflections	112588
<I/σ(I)>	5	18.3	0.5
Completeness [%]	99.9	100	99.2
Redundancy	5.6	6.8	3.7
CC(1/2)	0.997	0.994	0.522

Crystallization Conditions

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