6VH0

1.95 A resolution structure of MERS 3CL protease in complex with inhibitor 6g

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	2019-06-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	75.912, 91.751, 100.349
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.260 - 1.950
R-factor	0.1974
Rwork	0.195
R-free	0.24040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wkk
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (dev_3913)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.020	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.098	0.943
Total number of observations	345604	24995
Number of reflections	51804	3622
<I/σ(I)>	10.3	2.1
Completeness [%]	100.0	100
Redundancy	6.7	6.9
CC(1/2)	0.996	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	8% (w/v) PEG 8000, 100 mM sodium citrate