9MLJ

X-ray structure of SARS-CoV-2 main protease covalently bound to compound GRL-050-23 at 1.6 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	2024-12-12
Detector	DECTRIS EIGER2 S 4M
Wavelength(s)	1.5406
Spacegroup name	C 1 2 1
Unit cell lengths	96.335, 82.903, 54.373
Unit cell angles	90.00, 117.31, 90.00

Refinement procedure

Resolution	17.210 - 1.600
R-factor	0.1344
Rwork	0.133
R-free	0.17940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.124
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]	17.210	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.041	0.654
Rmeas	0.044
Rpim	0.016	0.378
Number of reflections	50016	3535
<I/σ(I)>	24.04	1.58
Completeness [%]	99.9
Redundancy	6.3
CC(1/2)	1.000	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	20% 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