7RC1

X-ray Structure of SARS-CoV main protease covalently modified by compound GRL-0686

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2020-07-01
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	106.726, 84.471, 53.495
Unit cell angles	90.00, 105.06, 90.00

Refinement procedure

Resolution	31.820 - 1.630
R-factor	0.1916
Rwork	0.191
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v3m
RMSD bond length	0.006
RMSD bond angle	0.768
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]	31.820	1.688
High resolution limit [Å]	1.630	1.630
Rmerge	0.058	0.550
Rmeas	0.063	0.605
Rpim	0.024	0.245
Number of reflections	56039	4949
<I/σ(I)>	23.62	2
Completeness [%]	97.7	85.93
Redundancy	7.2	5
CC(1/2)	0.998	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	15% PEG 20,000, 0.05M MES 6.0, 1% MPD, 50mM KCl, VAPOR DIFFUSION, temperature 298K