9XHC

Structure of SARS-CoV-2 Mpro complexed with 5bf

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17UM
Synchrotron site	SSRF
Beamline	BL17UM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-05
Detector	DECTRIS PILATUS 12M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	113.875, 53.263, 44.550
Unit cell angles	90.00, 102.89, 90.00

Refinement procedure

Resolution	48.067 - 1.802
Rwork	0.171
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7mlf
RMSD bond length	0.012
RMSD bond angle	1.875
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.100	1.850
High resolution limit [Å]	1.800	1.800
Rpim	0.139	0.416
Number of reflections	23980	1636
<I/σ(I)>	7.8
Completeness [%]	99.3
Redundancy	6.6
CC(1/2)	0.980	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG3350