6VH1

2.30 A resolution structure of MERS 3CL protease in complex with inhibitor 6h

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)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	76.063, 91.241, 100.352
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.123 - 2.300
R-factor	0.1947
Rwork	0.192
R-free	0.25340
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 (1.16_3544)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.970	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.062	0.919
Total number of observations	210802	21123
Number of reflections	31745	3064
<I/σ(I)>	17.8	2.2
Completeness [%]	100.0	100
Redundancy	6.6	6.9
CC(1/2)	0.999	0.829

Crystallization Conditions

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