9HAK

Structure of compound 119 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 X CdTe 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	67.833, 100.163, 104.285
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.870 - 1.250
Rwork	0.160
R-free	0.17570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.375
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]	56.870	1.271
High resolution limit [Å]	1.250	1.250
Rmerge	0.111	2.130
Rpim	0.036	0.688
Number of reflections	192867	9375
<I/σ(I)>	8.4	0.9
Completeness [%]	98.3
Redundancy	10.3
CC(1/2)	0.996	0.532

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Morpheus screen, condition A4