8E6C

Crystal structure of MERS 3CL protease in complex with a m-fluorophenyl dimethyl sulfane inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	291
Detector technology	PIXEL
Collection date	2022-06-06
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	100.960, 57.400, 49.750
Unit cell angles	90.00, 112.42, 90.00

Refinement procedure

Resolution	46.660 - 2.700
R-factor	0.2036
Rwork	0.201
R-free	0.25870
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 (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.890	48.890	2.770
High resolution limit [Å]	2.700	12.080	2.700
Rmerge	0.147	0.038	0.728
Rmeas	0.174	0.047	0.855
Rpim	0.093	0.026	0.446
Total number of observations	25099	262	2026
Number of reflections	7324	90	560
<I/σ(I)>	5.3	11.6	1.4
Completeness [%]	99.7	97.5	99.8
Redundancy	3.4	2.9	3.6
CC(1/2)	0.989	0.997	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	25% (w/v) PEG 3350, 100 mM Tris, 200 mM magnesium chloride