4WMD

Crystal structure of catalytically inactive MERS-CoV 3CL protease (C148A) in spacegroup C2221

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-01
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	81.017, 168.518, 250.524
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.162 - 2.585
R-factor	0.1779
Rwork	0.176
R-free	0.21740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2YNA chain A
RMSD bond length	0.009
RMSD bond angle	1.174
Refinement software	PHENIX ((phenix.refine: dev_1448))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.620
High resolution limit [Å]	2.580	2.580
Rmerge		0.646
Number of reflections	53763
<I/σ(I)>	23.5	2
Completeness [%]	99.9	99.7
Redundancy	7.5	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	20.3 mg/mL protein, well solution: 0.1M Tris-Bis Tris pH 8.5, 0.12M ethylene glycols, 30% (v/v) ethylene glycol-polyethylene glycol 8000, (Morpheus Screeen condition E10).