8ZRD

The complex structure of SARS-CoV-2 RBD and llama single-domain antibody S4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 61 2 2
Unit cell lengths	116.187, 116.187, 248.496
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.800 - 2.715
R-factor	0.2396
Rwork	0.235
R-free	0.29530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.027
Data reduction software	autoXDS (2.3.79)
Data scaling software	autoXDS (2.3.79)
Phasing software	PHENIX (1.14_3247)
Refinement software	PHENIX ((1.14_3247: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.800	2.812
High resolution limit [Å]	2.715	2.715
Rmerge	0.130
Rmeas	0.134
Rpim	0.028
Number of reflections	49004	2685
<I/σ(I)>	21.83	2.44
Completeness [%]	96.7
Redundancy	22.1
CC(1/2)	0.999	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1M citrate at pH 5.0 and 20% PEG6000