9KSI

Crystal Structure of SARS-CoV-2 main protease in complex with compound 5

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-24
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979145
Spacegroup name	C 1 2 1
Unit cell lengths	98.125, 83.678, 51.794
Unit cell angles	90.00, 115.80, 90.00

Refinement procedure

Resolution	31.140 - 2.300
R-factor	0.1852
Rwork	0.182
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.537
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.360
High resolution limit [Å]	2.300	2.300
Number of reflections	16884	2270
<I/σ(I)>	7.07
Completeness [%]	98.8
Redundancy	3.476
CC(1/2)	0.990	0.340

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	0.1 MES (pH 5.0-5.6) with polyethylene glycol (PEG) 6,000 (9-11% w/v)