9WO2

Crystal structure of SARS-Cov-2 main protease in complex with Telaprevir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	CCD
Collection date	2025-05-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	67.727, 100.335, 103.984
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.140 - 2.270
R-factor	0.203951560007
Rwork	0.202
R-free	0.24963
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.086
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PRIME-X (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.140	2.300
High resolution limit [Å]	2.240	2.240
Rmerge	0.200	0.157
Number of reflections	34311	4708
<I/σ(I)>	9.1
Completeness [%]	98.2
Redundancy	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M HEPES 7.5, 20% PEG 10000