9XG7

The crystal structure of MERS-CoV Main protease in complex with inhibitor FD2-21

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]	80
Detector technology	PIXEL
Collection date	2025-09-27
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	63.530, 91.130, 122.030
Unit cell angles	90.00, 96.54, 90.00

Refinement procedure

Resolution	36.020 - 2.530
R-factor	0.25116
Rwork	0.249
R-free	0.29773
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.634
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.040	2.620
High resolution limit [Å]	2.530	2.530
Rmerge	0.103
Number of reflections	43782	3130
<I/σ(I)>	12.5
Completeness [%]	99.8
Redundancy	6.7
CC(1/2)	0.997	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.05 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.5, 30% v/v Polyethylene glycol monomethyl ether 550