9N5Q

X-ray structure of SARS-CoV-2 main protease M49I covalently bound to inhibitor GRL-051-22 at 1.50 A

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-25
Detector	DECTRIS EIGER2 R 4M
Wavelength(s)	1.5406
Spacegroup name	C 1 2 1
Unit cell lengths	107.612, 81.967, 54.340
Unit cell angles	90.00, 126.43, 90.00

Refinement procedure

Resolution	27.220 - 1.500
R-factor	0.1306
Rwork	0.129
R-free	0.16390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.097
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHENIX
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.220	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.119	0.336
Rmeas	0.134	0.441
Rpim	0.060	0.283
Number of reflections	60154	4181
<I/σ(I)>	8.36	1.55
Completeness [%]	99.2	97.28
Redundancy	3.7	2
CC(1/2)	0.986	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	12% PEG 10K, 0.003 M DTT, 1% MPD, 0.05 M MES (pH 6.0), 0.12 M KCl, 2.5% DMSO, 25 mM HEPES, protein concentration 5.5 mg/mL