9BQZ

Structure of the SARS-CoV-2 main protease in complex with inhibitor x11

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	2021-10-06
Detector	Bruker PHOTON II
Wavelength(s)	1.54301
Spacegroup name	I 1 2 1
Unit cell lengths	51.918, 82.679, 90.349
Unit cell angles	90.00, 96.44, 90.00

Refinement procedure

Resolution	23.120 - 1.700
R-factor	0.2325
Rwork	0.231
R-free	0.26310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.629
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]	23.120	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.061	0.766
Rmeas	0.064	0.866
Rpim	0.019	0.391
Number of reflections	41195	3940
<I/σ(I)>	17.89	1.71
Completeness [%]	96.9
Redundancy	8.7
CC(1/2)	0.999	0.899

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