9JCY

Crystal structure of the HCoV-HKU1 RBD in complex with Fab

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	2024-04-20
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	50.235, 161.286, 57.060
Unit cell angles	90.00, 108.94, 90.00

Refinement procedure

Resolution	30.740 - 1.800
R-factor	0.1744
Rwork	0.173
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.860
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207-000))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.740	30.740	1.910
High resolution limit [Å]	1.800	5.370	1.800
Rmerge	0.093	0.054	0.601
Rmeas	0.101	0.059	0.651
Number of reflections	79102	3031	12711
<I/σ(I)>	11.65
Completeness [%]	99.7
Redundancy	6.5
CC(1/2)	0.997	0.997	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	0.2% (w/v) Ala-Ala, 0.2% (w/v) Ala-Gln, 0.2% (w/v) Gly-Glu, 0.2% (w/v) Gly-L-Ala, 0.2% (w/v) Gly-L-Asp, 0.2% (w/v) Gly-Sar, 0.2% (w/v) L-Carnosine, 0.2% (w/v) Leu-Ala hydrate, 0.1 M Buffer System 3 [Tris (base); BICINE] pH 8.5, 20% (v/v) PEG 500* MME, 10 % w/v PEG 20,000; for TMPRSS2:VHH77, 0.2 M sodium malonate pH 6.0, 10% (w/v) Polyethylene glycol 3,350