7KG3

Crystal structure of CoV-2 Nsp3 Macrodomain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 31 2 1
Unit cell lengths	112.594, 112.594, 41.407
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.110 - 1.450
R-factor	0.1584
Rwork	0.158
R-free	0.17740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w02
RMSD bond length	0.014
RMSD bond angle	1.421
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.110	1.502
High resolution limit [Å]	1.450	1.450
Rmerge	0.098	3.211
Rmeas	0.103	3.374
Rpim	0.032	1.027
Number of reflections	53126	5190
<I/σ(I)>	11.53	1.35
Completeness [%]	94.1	80.03
Redundancy	10.2	10.4
CC(1/2)	0.998	0.412

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		308	70% saturated ammonium sulfate, 0.4% BME, 200 mM Imidazole / Malate pH 7.4, 50 mM MES pH 6.0