9INM

Crystal structure of MERS main protease in complex with Bofutrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.979183
Spacegroup name	P 1 21 1
Unit cell lengths	93.193, 80.665, 100.552
Unit cell angles	90.00, 93.41, 90.00

Refinement procedure

Resolution	70.350 - 2.340
R-factor	0.230316419589
Rwork	0.228
R-free	0.27480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.043
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.350	2.470
High resolution limit [Å]	2.340	2.340
Rmerge	0.170	1.383
Number of reflections	61857	8952
<I/σ(I)>	6.8
Completeness [%]	98.6
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2M Sodium formate, 0.1M BICINE pH8.5 20% PEG5000