8E6E

Crystal structure of MERS 3CL protease in complex with a phenyl 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	100.252, 58.087, 49.793
Unit cell angles	90.00, 112.39, 90.00

Refinement procedure

Resolution	46.040 - 1.500
R-factor	0.174
Rwork	0.173
R-free	0.20300
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]	49.220	49.220	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.050	0.025	0.839
Rmeas	0.059	0.030	1.027
Rpim	0.031	0.016	0.582
Total number of observations	148298	1738	8959
Number of reflections	42253	494	3060
<I/σ(I)>	11.6	41.8	1.3
Completeness [%]	99.7	98.1	98.7
Redundancy	3.5	3.5	2.9
CC(1/2)	0.999	0.999	0.595

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	25% (w/v) PEG 3350, 100 mM Bis-Tris