9BVZ

SARS-CoV-2 main protease bound to inhibitor AR-A-135

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	2023-05-02
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	51.962, 81.678, 91.322
Unit cell angles	90.00, 96.28, 90.00

Refinement procedure

Resolution	24.940 - 2.000
R-factor	0.2703
Rwork	0.268
R-free	0.32090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.127
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]	24.940	2.071
High resolution limit [Å]	2.000	2.000
Rmerge	0.111	0.306
Rmeas	0.157	0.433
Rpim	0.111	0.306
Number of reflections	25502	2555
<I/σ(I)>	6.27	2.51
Completeness [%]	99.3
Redundancy	2
CC(1/2)	0.968	0.658

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