8BG4

Crystal structure of the SARS-CoV-2 S RBD in complex with pT1611 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 21 21 21
Unit cell lengths	88.294, 90.946, 154.602
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.000 - 1.600
R-factor	0.1947
Rwork	0.195
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kgj 2ghw
RMSD bond length	0.006
RMSD bond angle	0.864
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]	49.000	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.091	1.872
Rmeas	0.094	1.944
Rpim	0.025	0.520
Number of reflections	164051	16225
<I/σ(I)>	21.14	1.67
Completeness [%]	99.9	99.98
Redundancy	13.6	13.9
CC(1/2)	1.000	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	pT1611-RBD at 18.7 mg/ml using 1.6 M ammonium-sulfate, 2 % PEG 1000, 100 mM HEPES pH 8 as reservoir