8FWX

Apo crystal structure of beluga whale Gammacoronavirus SW1 Mpro

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	2021-10-13
Detector	DECTRIS EIGER X 1M
Wavelength(s)	1.00003
Spacegroup name	P 21 21 2
Unit cell lengths	81.864, 136.062, 49.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.030 - 2.120
R-factor	0.2006
Rwork	0.199
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.601
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.590	2.710
High resolution limit [Å]	1.970	2.570
Rmerge	0.135	1.028
Rmeas	0.147	1.124
Rpim	0.059	0.448
Total number of observations		16496
Number of reflections	32590	2667
<I/σ(I)>	11.3	2.3
Completeness [%]	99.9
Redundancy	6.4	6.2
CC(1/2)	0.996	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	294	25% PEG 3350, 0.2M Ammonium Sulfate, 0.1M Bis-Tris pH 5.5