9BSA

Structure of the SARS-CoV-2 main protease in complex with inhibitor VB-B-112

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	2022-03-30
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	51.763, 81.867, 90.358
Unit cell angles	90.00, 96.34, 90.00

Refinement procedure

Resolution	24.330 - 1.700
R-factor	0.2339
Rwork	0.233
R-free	0.25080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.008
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]	24.330	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.065	0.506
Rmeas	0.070	0.605
Rpim	0.026	0.322
Number of reflections	34545	2785
<I/σ(I)>	14.95	2.29
Completeness [%]	82.6
Redundancy	5.9
CC(1/2)	0.998	0.831

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