8E5C

Crystal Structure of SARS CoV-2 Mpro mutant L50F with Nirmatrelvir captured in two conformational states

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-15
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54178
Spacegroup name	P 21 21 2
Unit cell lengths	45.129, 63.693, 105.323
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.410 - 2.200
R-factor	0.1985
Rwork	0.196
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l0d
RMSD bond length	0.004
RMSD bond angle	1.074
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.410	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.086	0.364
Rmeas	0.122	0.515
Rpim	0.087	0.364
Number of reflections	16012	1546
<I/σ(I)>	7.25	1.95
Completeness [%]	99.8	99.55
Redundancy	2	2
CC(1/2)	0.988	0.707

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5