9N9B

X-ray structure of SARS-CoV-2 main protease V186F covalently bound to inhibitor GRL-051-22 at 1.60 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	2024-07-20
Detector	DECTRIS EIGER2 S 4M
Wavelength(s)	1.5406
Spacegroup name	C 1 2 1
Unit cell lengths	96.420, 82.186, 54.441
Unit cell angles	90.00, 117.37, 90.00

Refinement procedure

Resolution	21.730 - 1.600
R-factor	0.1376
Rwork	0.136
R-free	0.18490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.034
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]	21.730	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.038	0.611
Rmeas	0.043	0.769
Rpim	0.020	0.460
Number of reflections	48511	3378
<I/σ(I)>	20.32	1.39
Completeness [%]	97.6	95.13
Redundancy	4.1	2.6
CC(1/2)	0.998	0.693

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