7TFR

Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-10-11
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.540
Spacegroup name	I 1 2 1
Unit cell lengths	54.991, 80.969, 88.656
Unit cell angles	90.00, 96.88, 90.00

Refinement procedure

Resolution	27.240 - 1.800
R-factor	0.1592
Rwork	0.158
R-free	0.18110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7n8c
RMSD bond length	0.017
RMSD bond angle	1.446
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.590	1.870
High resolution limit [Å]	1.800	1.800
Rmerge	0.046	0.479
Rpim	0.022	0.236
Number of reflections	35735	3559
<I/σ(I)>	25.92	2.38
Completeness [%]	99.9	99.4
Redundancy	5.4
CC(1/2)	0.991	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	287	18-21% PEG3350, 0.1 M Bis-Tris pH 6.5