9J19

The crystal structure of COVID-19 main protease in complex with an inhibitor minocycline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-17
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	P 21 21 21
Unit cell lengths	67.945, 90.763, 101.307
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.170 - 2.700
R-factor	0.25334
Rwork	0.250
R-free	0.31415
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7alh
RMSD bond length	0.005
RMSD bond angle	1.307
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.960	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.185
Number of reflections	17733	2348
<I/σ(I)>	9.7
Completeness [%]	99.6
Redundancy	10.5
CC(1/2)	0.990	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	24% PEG 4000, 100 mM HEPES, PH 7.5, 3% DMSO