9BSO

Structure of the SARS-CoV-2 main protease in complex with inhibitor SR-B-13

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-002
Temperature [K]	120
Detector technology	PIXEL
Collection date	2022-07-09
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	51.747, 82.360, 89.965
Unit cell angles	90.00, 96.46, 90.00

Refinement procedure

Resolution	24.220 - 1.700
R-factor	0.2493
Rwork	0.248
R-free	0.27030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.125
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.220	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.077	0.757
Rmeas	0.085	0.846
Rpim	0.033	0.432
Number of reflections	40208	3874
<I/σ(I)>	10.68	1.61
Completeness [%]	97.4
Redundancy	5
CC(1/2)	0.998	0.891

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