4RSP

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-13
Detector	RAYONIX MX-225
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	106.490, 57.312, 48.879
Unit cell angles	90.00, 112.78, 90.00

Refinement procedure

Resolution	19.350 - 1.620
R-factor	0.1643
Rwork	0.162
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v3m
RMSD bond length	0.010
RMSD bond angle	1.274
Data reduction software	MOSFLM
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.350	19.350
High resolution limit [Å]	1.620	1.620
Number of reflections	32843
<I/σ(I)>		5.2
Completeness [%]	95.0	95

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	273	0.2 M sodium acetate, 0.1 M Bis-Tris pH-7.0, 20% PEG-3350, VAPOR DIFFUSION, HANGING DROP, temperature 273K