7RBZ

X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-017-20

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 MX300-HS
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	96.495, 82.137, 54.384
Unit cell angles	90.00, 116.91, 90.00

Refinement procedure

Resolution	29.710 - 1.650
R-factor	0.1681
Rwork	0.167
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wnp
RMSD bond length	0.011
RMSD bond angle	1.119
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.710	1.798
High resolution limit [Å]	1.649	1.649
Rmerge	0.078	0.589
Rmeas	0.088	0.658
Rpim	0.039	0.289
Number of reflections	45449	4502
<I/σ(I)>	16.18	2.42
Completeness [%]	99.8	99.4
Redundancy	4.8	4.9
CC(1/2)	0.997	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	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