4YLU

X-ray structure of MERS-CoV nsp5 protease bound with a non-covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-12
Detector	RAYONIX MX-300
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	63.439, 114.930, 92.341
Unit cell angles	90.00, 90.89, 90.00

Refinement procedure

Resolution	42.587 - 2.100
R-factor	0.1606
Rwork	0.159
R-free	0.21510
RMSD bond length	0.013
RMSD bond angle	1.288
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.088	0.046	0.586
Rmeas	0.114	0.052	0.736
Rpim	0.054	0.025	0.353
Total number of observations	322955
Number of reflections	76865
<I/σ(I)>	11.17		1.83
Completeness [%]	96.8	99.3	93.8
Redundancy	4.2	4.1	4.1
CC(1/2)		0.996	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.2 M ammonium acetate, 0.1 M Bis-Tris pH-5.5, 12% PEG-3350