5WKK

1.55 A resolution structure of MERS 3CL protease in complex with inhibitor GC813

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	2015-10-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	101.584, 57.999, 49.731
Unit cell angles	90.00, 112.20, 90.00

Refinement procedure

Resolution	30.766 - 1.550
R-factor	0.1577
Rwork	0.156
R-free	0.18490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rsp
RMSD bond length	0.009
RMSD bond angle	1.017
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX ((dev_2838))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.030	47.030	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.075	0.027	0.868
Total number of observations	130081
Number of reflections	37535
<I/σ(I)>	9.4
Completeness [%]	96.7	99.3	96.7
Redundancy	3.5	3.5	3.4
CC(1/2)	0.997	0.999	0.569

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