11RO

Crystal Structure of SARS-CoV-2 Mpro with UM-005

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	2024-07-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 1
Unit cell lengths	45.671, 54.175, 62.213
Unit cell angles	115.81, 99.97, 90.08

Refinement procedure

Resolution	54.960 - 2.710
R-factor	0.1946
Rwork	0.187
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.581
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.960	2.810
High resolution limit [Å]	2.710	2.710
Rpim	0.051
Number of reflections	13677	1386
<I/σ(I)>	6.3
Completeness [%]	95.8
Redundancy	3.6
CC(1/2)	0.980	0.908

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