12AF

Crystal Structure of SARS-CoV-2 Mpro with UM-067

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	110.437, 53.244, 46.342
Unit cell angles	90.00, 101.02, 90.00

Refinement procedure

Resolution	31.960 - 1.870
R-factor	0.2222
Rwork	0.220
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.633
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.970	1.940
High resolution limit [Å]	1.870	1.870
Rpim	0.093	0.550
Number of reflections	21995	2178
<I/σ(I)>	4.2
Completeness [%]	100.0
Redundancy	6.9
CC(1/2)	0.992	0.537

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5