7T41

Structure of MERS 3CL protease in complex with inhibitor 14c

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]	100
Detector technology	PIXEL
Collection date	2021-03-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	101.341, 57.872, 49.728
Unit cell angles	90.00, 112.06, 90.00

Refinement procedure

Resolution	37.550 - 2.100
R-factor	0.168
Rwork	0.165
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wkk
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (DEV_4174)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.960	46.960	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.122	0.037	0.720
Total number of observations	50969	658	4407
Number of reflections	15305	199	1289
<I/σ(I)>	7.9	25.4	2
Completeness [%]	97.6	86.6	99.3
Redundancy	3.3	3.3	3.4
CC(1/2)	0.993	0.997	0.599

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	25% (w/v) PEG 3350, 100 mM Hepes, 200 mM magnesium chloride