5WKL

1.85 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 17

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	2016-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	101.253, 58.099, 49.734
Unit cell angles	90.00, 112.00, 90.00

Refinement procedure

Resolution	46.938 - 1.850
R-factor	0.1655
Rwork	0.163
R-free	0.21190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rsp
RMSD bond length	0.010
RMSD bond angle	1.072
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER
Refinement software	PHENIX ((dev_2838))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.940	46.940	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.078	0.025	0.686
Number of reflections	22772
<I/σ(I)>	11.3
Completeness [%]	99.1	92.7	99
Redundancy	3.3	3.2	3.2
CC(1/2)	0.997	0.999	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	25% (w/v) PEG 3350, 100 mM Bis-Tris, 200 mM MgCl2