7THH

SUD-C and Ubl2 domains of SARS CoV-2 Nsp3 protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-12
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	30.173, 113.693, 109.688
Unit cell angles	90.00, 93.02, 90.00

Refinement procedure

Resolution	49.390 - 1.320
R-factor	0.147
Rwork	0.145
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
RMSD bond length	0.009
RMSD bond angle	1.450
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.390	49.390	1.350
High resolution limit [Å]	1.320	3.610	1.320
Rmerge	0.136	0.100	1.390
Rmeas	0.141	0.104	1.522
Rpim	0.035	0.025	0.597
Number of reflections	169862	8710	7797
<I/σ(I)>	6.3		1.13
Completeness [%]	99.3	100	92.1
Redundancy	12.9	17.3	5.3
CC(1/2)	0.985	0.996	0.513

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	289	0.2 M ammonium iodide, 20% PEG 3350