7DR8

Crystal structure of MERS-CoV 3CL protease 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	2020-12-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	79.908, 94.680, 97.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.848 - 2.338
R-factor	0.21629118908
Rwork	0.214
R-free	0.26699
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wmd
RMSD bond length	0.008
RMSD bond angle	0.953
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.850	2.460
High resolution limit [Å]	2.338	2.340
Rpim	0.055	0.439
Number of reflections	32039	4613
<I/σ(I)>	13.7
Completeness [%]	100.0
Redundancy	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		298	0.2M Sodium formate, 0.1M BICINE pH8.5 20% PEG5000