9BOO

Crystal structure of MERS-CoV Nsp5 in complex with PF-07817883

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	93.15
Detector technology	PIXEL
Collection date	2024-04-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	105.153, 57.400, 49.004
Unit cell angles	90.00, 113.00, 90.00

Refinement procedure

Resolution	30.420 - 1.500
R-factor	0.1764
Rwork	0.175
R-free	0.19470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.854
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.425	30.420	1.590
High resolution limit [Å]	1.500	4.470	1.500
Rmerge	0.025	0.020	0.603
Rmeas	0.036	0.028	0.852
Number of reflections	50570	1611	8591
<I/σ(I)>	7.83
Completeness [%]	59.6
Redundancy	13.7
CC(1/2)	0.998	0.997	0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291.15	0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES 7.0, 20 % w/v PEG 6000