6BI8

X-ray structure of MERS coronavirus papain-like protease in complex with human ISG15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.978
Spacegroup name	H 3
Unit cell lengths	148.035, 148.035, 134.189
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.734 - 2.291
R-factor	0.1735
Rwork	0.172
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rf1 1z2m
RMSD bond length	0.013
RMSD bond angle	1.065
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.9_1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.340
High resolution limit [Å]	2.291	6.240	2.291
Rmerge	0.100	0.045	0.560
Rmeas	0.116	0.051	0.657
Rpim	0.058	0.024	0.337
Total number of observations	185967
Number of reflections	48452	2433	2392
<I/σ(I)>	10.9
Completeness [%]	98.6	99.1	99
Redundancy	3.8	4.4	3.6
CC(1/2)		0.997	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293.15	0.25 M Potassium Citrate, pH 8.3 20% PEG3350