7C33

Macro domain of SARS-CoV-2 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	2020-04-18
Detector	RAYONIX MX300-HS
Wavelength(s)	0.99984
Spacegroup name	P 41
Unit cell lengths	85.993, 85.993, 143.567
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.740 - 3.830
R-factor	0.2382
Rwork	0.235
R-free	0.26820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2acf
RMSD bond length	0.018
RMSD bond angle	1.335
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.740	3.970
High resolution limit [Å]	3.830	3.830
Rmerge	0.163	0.583
Rmeas	0.186	0.717
Rpim	0.087	0.410
Number of reflections	9363	634
<I/σ(I)>	7.68
Completeness [%]	97.7	91.7
Redundancy	3.5
CC(1/2)	0.901

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)