8BG2

Crystal structure of the SARS-CoV-2 S RBD in complex with pT1580 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	2021-03-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	87.046, 85.900, 88.198
Unit cell angles	90.00, 117.04, 90.00

Refinement procedure

Resolution	45.760 - 2.100
R-factor	0.1898
Rwork	0.189
R-free	0.22730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kgj 7k8m
RMSD bond length	0.007
RMSD bond angle	0.885
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.760	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.095	1.210
Rmeas	0.112	1.424
Rpim	0.059	0.742
Number of reflections	234717	5914
<I/σ(I)>	9.19	1.15
Completeness [%]	94.1	88.15
Redundancy	3.5	3.6
CC(1/2)	0.997	0.444

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	pT1580-RBD at 9,8 mg/ml using 1.4 M Na-Tartrate, 100 mM Tris pH 8.5 as reservoir