7T9W

Crystal structure of the Nsp3 bSM (Betacoronavirus-Specific Marker) domain from SARS-CoV-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2021-12-09
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 43
Unit cell lengths	157.462, 157.462, 79.619
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.420 - 2.200
R-factor	0.2627
Rwork	0.262
R-free	0.31620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Alphafold2 model
RMSD bond length	0.003
RMSD bond angle	0.535
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.104	0.893
Rpim	0.040	0.389
Number of reflections	98708	4940
<I/σ(I)>	17.4	1.23
Completeness [%]	100.0	99.9
Redundancy	7.5	6.1
CC(1/2)	0.992	0.658

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	40% tacsimate, 0.5 M MES pH 6