5WKJ

2.05 A resolution structure of MERS 3CL protease in complex with inhibitor GC376

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	2015-08-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	101.807, 58.292, 49.785
Unit cell angles	90.00, 112.25, 90.00

Refinement procedure

Resolution	41.787 - 2.050
R-factor	0.1638
Rwork	0.160
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rsp
RMSD bond length	0.009
RMSD bond angle	1.011
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX ((dev_2838))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.570	49.570	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.099	0.023	0.759
Total number of observations	56558	677	4472
Number of reflections	16912	216	1321
<I/σ(I)>	9.3	32	1.8
Completeness [%]	99.2	93.7	99.6
Redundancy	3.3	3.1	3.4
CC(1/2)	0.996	0.999	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	30% (v/v) PEG 550 MME, 100 mM Bis-Tris, 50 mM CaCl2