7DRA

Crystal structure of MERS-CoV 3CL protease (C148A) in spacegroup P212121,pH 9.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-11-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97913
Spacegroup name	P 21 21 21
Unit cell lengths	80.193, 94.485, 97.265
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.242 - 2.784
R-factor	0.220899922785
Rwork	0.219
R-free	0.26152
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dr8
RMSD bond length	0.008
RMSD bond angle	0.994
Data reduction software	CrysalisPro
Data scaling software	HKL-2000
Phasing software	HKL-3000
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.760	2.930
High resolution limit [Å]	2.780	2.780
Rpim	0.048	0.321
Number of reflections	18515	2739
<I/σ(I)>	12.9
Completeness [%]	96.7
Redundancy	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	4% 2-propanol, 0.1M BIS-TRIS Propane pH9.0 20% PEG5000