8Z1H

Crystal structure of SARS main protease in complex with PF-00835231

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	2023-03-15
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979183
Spacegroup name	P 1
Unit cell lengths	55.035, 60.931, 68.217
Unit cell angles	91.23, 102.46, 108.66

Refinement procedure

Resolution	32.960 - 2.610
R-factor	0.191347352522
Rwork	0.189
R-free	0.23634
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.048
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.450	2.680
High resolution limit [Å]	2.610	2.610
Rmerge	0.072	0.136
Number of reflections	24344	1749
<I/σ(I)>	11.3
Completeness [%]	98.2
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M Hepes pH7.5, 10% PEG8000, 8% Ethylene glycol