8CWJ

Fab arms of antibodies 4C12-B12 and CR3022 bound to pangolin receptor binding domain (pRBD)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9536
Spacegroup name	C 1 2 1
Unit cell lengths	157.433, 144.097, 168.842
Unit cell angles	90.00, 117.51, 90.00

Refinement procedure

Resolution	48.690 - 2.449
R-factor	0.1979
Rwork	0.196
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	generic RBD and Fab
RMSD bond length	0.002
RMSD bond angle	0.640
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.11.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.690	48.690	2.490
High resolution limit [Å]	2.449	13.410	2.450
Rmerge	0.110	0.041	1.151
Rmeas	0.119	0.044	1.239
Rpim	0.044	0.017	0.457
Total number of observations		5170	44038
Number of reflections	122620	765	6080
<I/σ(I)>	11.8	42.7	1.4
Completeness [%]	100.0	97.8	100
Redundancy	7	6.8	7.2
CC(1/2)	0.998	0.998	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Equal volumes of protein complex (1:1:1 molar ratio, at ~ 5 mg/mL, in 25 mM Tris (pH 8.0), 200 mM NaCl) were combined with well solution (200 mM sodium citrate (pH 5.6), 12% (w/v) PEG6000).