6VGZ

2.25 A resolution structure of MERS 3CL protease in complex with inhibitor 6d

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	2019-08-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	76.201, 91.726, 101.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.264 - 2.250
R-factor	0.1894
Rwork	0.186
R-free	0.24790
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_3587)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.440	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.127	1.097
Total number of observations	228970	20365
Number of reflections	34478	3115
<I/σ(I)>	9.8	1.9
Completeness [%]	99.9	99.8
Redundancy	6.6	6.5
CC(1/2)	0.996	0.725

Crystallization Conditions

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