6VGY

2.05 A resolution structure of MERS 3CL protease in complex with inhibitor 6b

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)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	76.139, 91.669, 100.703
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.182 - 2.050
R-factor	0.1941
Rwork	0.192
R-free	0.23890
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]	45.830	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.082	1.104
Total number of observations	293623	23069
Number of reflections	44480	3435
<I/σ(I)>	12.2	1.8
Completeness [%]	98.9	99.9
Redundancy	6.6	6.7
CC(1/2)	0.998	0.737

Crystallization Conditions

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