9XG0

Structure of SARS-CoV-2 Mpro complexed with 4bf

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-02
Detector	DECTRIS PILATUS 12M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	115.308, 53.611, 44.687
Unit cell angles	90.00, 101.57, 90.00

Refinement procedure

Resolution	31.682 - 2.210
Rwork	0.178
R-free	0.25870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7mlf
RMSD bond length	0.010
RMSD bond angle	1.758
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]	33.960	2.270
High resolution limit [Å]	2.210	2.210
Rpim	0.060
Number of reflections	13407	3101
<I/σ(I)>	0.06	3.5
Completeness [%]	99.1
Redundancy	5.8
CC(1/2)	0.940	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 3350