7E86

Crystal structure of the SARS-CoV-2 S RBD in complex with BD-508 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	C 2 2 21
Unit cell lengths	82.413, 148.699, 147.767
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.480 - 2.900
R-factor	0.2013
Rwork	0.196
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ch4
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.900	7.860	2.900
Rmerge	0.288	0.163	1.244
Rmeas	0.300	0.171	1.293
Rpim	0.083	0.050	0.351
Total number of observations	272485
Number of reflections	20567	1126	1037
<I/σ(I)>	2.6
Completeness [%]	100.0	100	100
Redundancy	13.2	11.7	13.5
CC(1/2)		0.976	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M sodium citrate pH 5.0, and 11% (w/v) polyethylene glycol 6000