7D3I

Crystal structure of SARS-CoV-2 main protease in complex with MI-23

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-06
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.97620
Spacegroup name	C 1 2 1
Unit cell lengths	113.481, 52.456, 45.404
Unit cell angles	90.00, 103.30, 90.00

Refinement procedure

Resolution	47.380 - 2.004
R-factor	0.1682
Rwork	0.166
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c7p
RMSD bond length	0.008
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3 (20-MAY-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.380	2.060
High resolution limit [Å]	2.000	2.000
Rmerge	0.063	0.520
Rpim	0.027	0.213
Number of reflections	17469	1217
<I/σ(I)>	16.6	3.7
Completeness [%]	99.3
Redundancy	6.6
CC(1/2)	0.999	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1% w/v n-octyl-beta-D-glucoside, 0.1 M sodium citrate tribasic dihydrate pH 5.5, 22% w/v PEG 3,350