7T3Z

Structure of MERS 3CL protease in complex with inhibitor 9c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-29
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	49.656, 106.134, 58.703
Unit cell angles	90.00, 108.88, 90.00

Refinement procedure

Resolution	46.990 - 1.950
R-factor	0.159
Rwork	0.157
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wkk
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20RC2_4402)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.990	46.990	2.000
High resolution limit [Å]	1.950	8.960	1.950
Rmerge	0.113	0.046	0.809
Total number of observations	268646	3163	19418
Number of reflections	40703	453	2851
<I/σ(I)>	10.2	28.8	2.4
Completeness [%]	97.7	98.6	97.7
Redundancy	6.6	7	6.8
CC(1/2)	0.997	0.999	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	30% (w/v) PEG 550 MME, 100 mM, 50 mM magnesium chloride