7TQ7

Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 13c

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	C 1 2 1
Unit cell lengths	101.437, 57.940, 49.852
Unit cell angles	90.00, 112.37, 90.00

Refinement procedure

Resolution	46.100 - 1.700
R-factor	0.1609
Rwork	0.159
R-free	0.19020
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]	49.290	49.290	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.060	0.028	0.669
Total number of observations	101432	729	4645
Number of reflections	29349	220	1486
<I/σ(I)>	11.3	32.9	1.8
Completeness [%]	99.6	99.2	97.3
Redundancy	3.5	3.3	3.1
CC(1/2)	0.998	0.998	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	17% (w/v) PEG 10000, 100 mM Bis-Tris, 100 mM ammonium acetate