9HJH

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	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-10
Detector	DECTRIS EIGER2 XE CdTe 16M
Wavelength(s)	0.89
Spacegroup name	P 21 21 21
Unit cell lengths	67.799, 101.274, 104.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.877 - 1.200
Rwork	0.149
R-free	0.15930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
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]	56.900	1.218
High resolution limit [Å]	1.197	1.197
Rmerge	0.100	0.728
Rpim	0.050	0.367
Number of reflections	223287	10915
<I/σ(I)>	11.3	2.3
Completeness [%]	99.9
Redundancy	9.9
CC(1/2)	0.996	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG 3350, 0.1M HEPES pH 7.0