7BF6

Crystal structure of SARS-CoV-2 macrodomain in complex with remdesivir metabolite GS-441524

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-29
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00003
Spacegroup name	C 1 2 1
Unit cell lengths	157.238, 30.476, 111.685
Unit cell angles	90.00, 119.87, 90.00

Refinement procedure

Resolution	48.430 - 2.150
R-factor	0.1825
Rwork	0.180
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ywk
RMSD bond length	0.012
RMSD bond angle	1.372
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.430	48.430	2.230
High resolution limit [Å]	2.150	8.330	2.150
Rmerge	0.090	0.031	0.755
Rmeas	0.110	0.035	0.912
Rpim	0.047	0.015	0.393
Number of reflections	25440	497	2459
<I/σ(I)>	10.7		1.9
Completeness [%]	99.1	98.9	99.2
Redundancy	5.3	4.9	5.2
CC(1/2)	0.998	0.999	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293.15	30% PEG 4000, 0.2 M sodium acetate, 0.1 M tris, pH 8.3