5WKM

2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21

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	100.626, 58.114, 49.862
Unit cell angles	90.00, 112.07, 90.00

Refinement procedure

Resolution	46.626 - 2.250
R-factor	0.1646
Rwork	0.161
R-free	0.22820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rsp
RMSD bond length	0.012
RMSD bond angle	1.193
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]	46.630	46.630	2.320
High resolution limit [Å]	2.250	9.000	2.250
Rmerge	0.087	0.020	0.624
Total number of observations	42870
Number of reflections	12726
<I/σ(I)>	12.2
Completeness [%]	99.7	98.5	99.8
Redundancy	3.4	3.2	3.3
CC(1/2)	0.997	0.999	0.776

Crystallization Conditions

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