6XR3

X-ray Structure of SARS-CoV-2 main protease bound to GRL-024-20 at 1.45 A

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	2020-07-07
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	96.182, 82.698, 54.444
Unit cell angles	90.00, 116.99, 90.00

Refinement procedure

Resolution	18.080 - 1.450
R-factor	0.1448
Rwork	0.143
R-free	0.18740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wnp
RMSD bond length	0.009
RMSD bond angle	0.983
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.502
High resolution limit [Å]	1.450	1.450
Rmerge	0.063	0.576
Rmeas	0.074	0.666
Rpim	0.039	0.335
Total number of observations	238166
Number of reflections	63149	24613
<I/σ(I)>	19.17	3.25
Completeness [%]	94.0	93.42
Redundancy	3.8	3.9
CC(1/2)	0.996	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	2.7 mM DTT, 0.7% MPD, 33 mM MES pH 6.0, 80 mM KCl, 15% PEG 10,000, 17 mM HEPES pH 7.5