7DR9

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

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)	0.97919
Spacegroup name	P 21 21 21
Unit cell lengths	81.693, 94.051, 97.625
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.026 - 2.776
R-factor	0.225845843866
Rwork	0.223
R-free	0.27178
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dr8
RMSD bond length	0.008
RMSD bond angle	1.049
Data reduction software	AUTOMAR
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.030	2.930
High resolution limit [Å]	2.776	2.780
Rpim	0.046	0.339
Number of reflections	19023	2809
<I/σ(I)>	13.4
Completeness [%]	96.8
Redundancy	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1M BICINE pH8.5, 20%PEG10000