8C19

SARS-CoV-2 NSP3 macrodomain in complex with 1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.896844
Spacegroup name	P 43
Unit cell lengths	88.604, 88.604, 39.826
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.656 - 1.950
Rwork	0.179
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.528
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.830	2.000
High resolution limit [Å]	1.950	1.950
Number of reflections	22915	1607
<I/σ(I)>	5.5
Completeness [%]	100.0
Redundancy	13.4
CC(1/2)	0.994	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM CHES pH 9.5, 30% PEG3000