9NNW

X-ray structure of SARS-CoV-2 main protease V186F covalently bound to inhibitor GRL-050-23 at 1.55 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	96.584, 82.769, 54.413
Unit cell angles	90.00, 117.53, 90.00

Refinement procedure

Resolution	21.810 - 1.550
R-factor	0.1489
Rwork	0.147
R-free	0.19110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.058
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.810	1.590
High resolution limit [Å]	1.550	1.550
Rmerge	0.063	0.492
Rmeas	0.071	0.609
Rpim	0.030	0.351
Number of reflections	53667	3754
<I/σ(I)>	16.09	1.53
Completeness [%]	97.6	95.86
Redundancy	4.2	2.6
CC(1/2)	0.996	0.752

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