7VTC

Crystal structure of MERS main protease in complex with PF07321332

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	2021-10-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	83.422, 93.243, 97.578
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.789 - 2.539
R-factor	0.196038292879
Rwork	0.192
R-free	0.24169
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dr8
RMSD bond length	0.009
RMSD bond angle	1.017
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]	48.790	2.680
High resolution limit [Å]	2.539	2.540
Rmerge	0.048	1.228
Number of reflections	23783	2227
<I/σ(I)>	11.6
Completeness [%]	92.0
Redundancy	5.7

Crystallization Conditions

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