9Q7S

Crystal Structure of SARS-CoV-2 Main Protease (Mpro) in complex with Jun13735

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	114.101, 53.189, 45.609
Unit cell angles	90.00, 102.02, 90.00

Refinement procedure

Resolution	48.060 - 2.700
R-factor	0.19401
Rwork	0.192
R-free	0.23471
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.924
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.740
High resolution limit [Å]	2.690	2.690
Rmerge	0.069	0.361
Number of reflections	7315	340
<I/σ(I)>	15.68	2.38
Completeness [%]	98.2	95.8
Redundancy	4	3.6
CC(1/2)	0.988	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.07 M Bis-Tris (pH 8.0), 25% PEG 335