7R6X

SARS-CoV-2 spike receptor-binding domain (RBD) in complex with S2E12 Fab, S309 Fab, and S304 Fab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2020-10-04
Detector	RDI CMOS_8M
Wavelength(s)	1.00003
Spacegroup name	I 41 2 2
Unit cell lengths	245.870, 245.870, 237.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.950
R-factor	0.2338
Rwork	0.232
R-free	0.26240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 7JX3 and 7K3Q
RMSD bond length	0.003
RMSD bond angle	0.936
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.000	49.000	2.990
High resolution limit [Å]	2.930	14.650	2.930
Rmerge	0.295	0.048	7.868
Rmeas	0.300	0.049	8.016
Rpim	0.056	0.010	1.531
Total number of observations	2242103	17129	123728
Number of reflections	77621	692	4551
<I/σ(I)>	13.3	65.3	0.5
Completeness [%]	100.0	97.2	100
Redundancy	28.9	24.8	27.2
CC(1/2)	0.998	0.998	0.381

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	Crystal 1: 0.09 M phosphate/citrate, pH 5.5, 27% v/v PEG Smear Low, 4% v/v polypropylene glycol 400, 0.02 M imidazole, pH 7, Crystal 2: 0.09 M phosphate/citrate, pH 5.5, 27% v/v PEG Smear Low, 0.01 M potassium/sodium phosphate, pH 7, 1% v/v PPGBA 230, 1.5% v/v PPGBA 400