7RC0

X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-07-01
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	97.197, 82.430, 54.283
Unit cell angles	90.00, 117.21, 90.00

Refinement procedure

Resolution	26.700 - 1.650
R-factor	0.128
Rwork	0.126
R-free	0.17410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rbz
RMSD bond length	0.016
RMSD bond angle	1.831
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (7RBZ)
Refinement software	PHENIX (7RBZ)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.700	1.705
High resolution limit [Å]	1.646	1.646
Rmerge	0.073	0.730
Rmeas	0.082	0.819
Rpim	0.037	0.368
Number of reflections	45865	4440
<I/σ(I)>	17.86	2.15
Completeness [%]	99.5	96.86
Redundancy	4.8	4.8
CC(1/2)	0.998	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	278	2.67 mM DTT, 0.33% MPD, 16.7 mM MES pH 6.0, 26.7 mM KCl, 5% PEG-10,000, 16.7 mM HEPES pH 7.5, 0.67% DMSO and 200 uM inhibitor