7CZ4

Structure of SARS-CoV-2 macro domain in complex with ADP-ribose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2020-08-02
Detector	RAYONIX MX300-HS
Wavelength(s)	0.99984
Spacegroup name	P 41 21 2
Unit cell lengths	84.736, 84.736, 143.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.680 - 2.640
R-factor	0.1754
Rwork	0.171
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c33
RMSD bond length	0.017
RMSD bond angle	1.282
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.680	2.740
High resolution limit [Å]	2.640	2.640
Rmerge	0.107	0.535
Number of reflections	15963	1559
<I/σ(I)>	37.91
Completeness [%]	100.0
Redundancy	13.3	11.2
CC(1/2)	0.987	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	37.5% precipitant mix (stock: 2.5% MPD, 25% PEG1000, 25% PEG3350), 0.1M pH 8.5 buffer mix (1M Tris, 1M Bicine) and 0.1M carboxylic acids mix (0.2M sodium formate, 0.2M ammonium acetate, 0.2M sodium citrate, 0.2M sodium potassium, 0.2M sodium oxamate)