9BST

Structure of the SARS-CoV-2 main protease in complex with inhibitor CID8009_5647

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-06-09
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	51.490, 82.196, 89.105
Unit cell angles	90.00, 96.81, 90.00

Refinement procedure

Resolution	46.730 - 1.600
R-factor	0.2663
Rwork	0.265
R-free	0.29720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.720
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.730	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.052	0.364
Rmeas	0.074	0.515
Rpim	0.052	0.364
Number of reflections	48108	4694
<I/σ(I)>	9.29	1.71
Completeness [%]	98.9
Redundancy	2
CC(1/2)	0.998	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M Ammonium phosphate dibasic, 17% W/v PEG3350, pH8.0