9DGO

Designed miniproteins potently inhibit and protect against MERS-CoV. Crystal structure of MERS-CoV S RBD in complex with miniprotein cb3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2022-08-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	61.619, 76.291, 136.235
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.550 - 1.850
R-factor	0.1913
Rwork	0.190
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.843
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX ((1.21_5207-000))
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.550	1.950
High resolution limit [Å]	1.850	1.880
Rmerge	0.023
Number of reflections	55567	55567
<I/σ(I)>	14.7
Completeness [%]	100.0
Redundancy	2
CC(1/2)	0.990	0.023

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	0.16 M MgCl2, 0.08 M Tris-HCl pH 8.5, 24%(w/v) PEG4000, 20% (v/v) glycerol