9CJR

X-ray crystal structure of SARS-CoV-2 main protease double mutants in complex with Ensitrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979338
Spacegroup name	P 1 21 1
Unit cell lengths	54.437, 99.397, 57.077
Unit cell angles	90.00, 105.76, 90.00

Refinement procedure

Resolution	33.620 - 1.650
R-factor	0.1762
Rwork	0.174
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	11.971
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.620	1.840
High resolution limit [Å]	1.650	1.650
Rmerge	0.067	0.786
Rmeas	0.078	0.900
Rpim	0.039	0.435
Number of reflections	39567	1979
<I/σ(I)>	9.5
Completeness [%]	88.3	69.8
Redundancy	3.8	4.1
CC(1/2)	0.997	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	Crystal data were collected from crystals from robot tray J000572, B8_10 (MD Morpheus MD1-47): 0.1 M Buffer System 2, pH 7.5, 0.09 M halogens, 50% v/v Precipitant Mix 4