9VPH

compound 3RB98 and SARS-CoV-2 Mpro

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	2025-06-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.987
Spacegroup name	P 21 21 2
Unit cell lengths	44.922, 63.173, 106.971
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.820 - 1.500
R-factor	0.1882
Rwork	0.187
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.011
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	106.971	1.491
High resolution limit [Å]	1.403	1.403
Rmerge	0.114
Number of reflections	52388	49808
<I/σ(I)>	12.1	1.6
Completeness [%]	86.7
Redundancy	8.8	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	289.15	8% PEG 6000, MES