8BG5

Crystal structure of the SARS-CoV-2 S RBD in complex with pT1631 scFV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	90.075, 90.813, 154.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.250 - 2.050
R-factor	0.1968
Rwork	0.196
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kgj 7cho
RMSD bond length	0.007
RMSD bond angle	0.847
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]	49.250	2.123
High resolution limit [Å]	2.050	2.050
Rmerge	0.113	1.667
Rmeas	0.117	1.731
Rpim	0.032	0.463
Number of reflections	79963	7760
<I/σ(I)>	16.31	1.37
Completeness [%]	99.8	97.76
Redundancy	13.7	13.7
CC(1/2)	0.999	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	pT1631-RBD at 15.8 mg/ml using 16 % PEG 4000, 100 mM Tris pH 8.5, 200 mM Li2SO4 as reservoir and micro seeds in 18% PEG 3350, 100 mM citrate pH 4, 200 mM Na3Cit stabilization solution