9HAJ

Structure of compound 1 bound to SARS-CoV-2 main protease

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-11
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	68.046, 99.654, 104.145
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.030 - 1.276
Rwork	0.164
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.489
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.030	1.299
High resolution limit [Å]	1.276	1.276
Rmerge	0.136	2.770
Rpim	0.048	1.010
Number of reflections	183140	8918
<I/σ(I)>	8.2	0.7
Completeness [%]	99.8	98.1
Redundancy	6
CC(1/2)	0.997	0.371

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Morpheus B3