9N9V

Main protease of MERS in complex with AVI8122

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	98
Detector technology	PIXEL
Collection date	2024-11-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	88.131, 93.591, 204.361
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.800 - 2.500
R-factor	0.2391
Rwork	0.237
R-free	0.28700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.767
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.800	46.800	2.589
High resolution limit [Å]	2.500	6.830	2.500
Rmerge	0.276	0.084	2.159
Rmeas	0.287	0.098	2.241
Number of reflections	29592	663	3369
<I/σ(I)>	2.35
Completeness [%]	99.6
Redundancy	13.2
CC(1/2)	0.960	0.990	0.028

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291.15	8% PEG 8K, 0.1 M Tris-HCl pH 7.5