9BR0

Structure of the SARS-CoV-2 main protease in complex with inhibitor YR-B-84

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-10-14
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	54.242, 81.708, 86.822
Unit cell angles	90.00, 95.95, 90.00

Refinement procedure

Resolution	24.370 - 2.500
R-factor	0.2377
Rwork	0.236
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.320
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.370	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.137	0.512
Rmeas	0.143	0.546
Rpim	0.041	0.183
Number of reflections	13059	1301
<I/σ(I)>	11.41	2.85
Completeness [%]	99.4
Redundancy	10.6
CC(1/2)	0.994	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Ammonium phosphate dibasic, 17% W/v PEG3350, pH8.0