7GJC

Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BEN-BAS-c2bc0d80-6 (Mpro-P0207)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97624
Spacegroup name	P 21 21 21
Unit cell lengths	67.663, 98.817, 103.096
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.870 - 1.932
R-factor	0.2419
Rwork	0.240
R-free	0.28580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (26-JUL-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.340	2.040
High resolution limit [Å]	1.930	1.930
Rmerge	0.232	5.465
Rmeas	0.241	5.685
Rpim	0.065	1.555
Total number of observations	709989	98875
Number of reflections	52527	7542
<I/σ(I)>	8.9	0.7
Completeness [%]	100.0
Redundancy	13.5	13.1
CC(1/2)	0.998	0.417

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5