8J34

Crystal structure of MERS main protease in complex with PF00835231

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	57.902, 91.330, 118.135
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.990 - 2.300
R-factor	0.200897538746
Rwork	0.198
R-free	0.25548
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.118
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.260	2.430
High resolution limit [Å]	2.300	2.300
Rmerge	0.085	0.398
Number of reflections	28552	4100
<I/σ(I)>	18.5
Completeness [%]	100.0
Redundancy	9.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Sodium formate, 0.1M BICINE pH8.5 20% PEG5000