7E88

Crystal structure of the SARS-CoV-2 S RBD in complex with BD-515 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	2020-12-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 1
Unit cell lengths	103.708, 107.600, 108.761
Unit cell angles	63.34, 80.95, 66.85

Refinement procedure

Resolution	49.430 - 3.140
R-factor	0.2185
Rwork	0.217
R-free	0.25480
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	3.220
High resolution limit [Å]	3.140	8.590	3.170
Rmerge	0.072	0.033	0.408
Rmeas	0.085	0.039	0.477
Rpim	0.044	0.020	0.247
Number of reflections	65090	3230	3273
<I/σ(I)>	5.7
Completeness [%]	97.7	97	98.6
Redundancy	3.5	3.5	3.5
CC(1/2)		0.998	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.3 M Ammonium sulfate, 0.1 M Potassium sodium tartrate tetrahydrate, and 25% (w/v) polyethylene glycol 4000