9E7B

X-ray structure of SARS-CoV-2 main protease V186G covalently bound to compound GRL-051-22 at 1.3 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	2024-07-05
Detector	DECTRIS EIGER2 S 4M
Wavelength(s)	1.5406
Spacegroup name	C 1 2 1
Unit cell lengths	97.902, 81.639, 54.253
Unit cell angles	90.00, 117.42, 90.00

Refinement procedure

Resolution	20.740 - 1.300
R-factor	0.1437
Rwork	0.143
R-free	0.16360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.036
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]	20.740	1.330
High resolution limit [Å]	1.300	1.300
Rmerge	0.046	0.793
Rmeas	0.050	0.982
Rpim	0.020	0.567
Number of reflections	92466	6445
<I/σ(I)>	13.56
Completeness [%]	99.6	97.89
Redundancy	4.3	2.6
CC(1/2)	0.999	0.493

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