8BG1

Crystal structure of the SARS-CoV-2 S RBD in complex with pT1511 scFV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	345.270, 54.370, 214.690
Unit cell angles	90.00, 105.88, 90.00

Refinement procedure

Resolution	48.830 - 2.880
R-factor	0.2043
Rwork	0.202
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kgj 4qf1
RMSD bond length	0.004
RMSD bond angle	0.772
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.830	2.983
High resolution limit [Å]	2.880	2.880
Rmerge	0.137	1.604
Rmeas	0.148	1.750
Rpim	0.057	0.686
Number of reflections	85773	7494
<I/σ(I)>	9.38	0.95
Completeness [%]	97.0
Redundancy	6.5
CC(1/2)	0.997	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	pT1511-RBD at 9.5 mg/ml using 16% PEG 3350, 200 mM sodium malonate, 100 mM Bis-tris propane pH 7.5 as reservoir