6XCA

Crystal structure of an anti-SARS-CoV-2 human neutralizing antibody Fab fragment, C105

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	I 2 2 2
Unit cell lengths	67.413, 120.081, 123.329
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.890 - 1.800
R-factor	0.1874
Rwork	0.186
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u36
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.890	38.890	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.192	0.074	1.682
Rmeas	0.208	0.080	1.827
Rpim	0.079	0.031	0.705
Total number of observations	318966	2665	17961
Number of reflections	46713	428	2752
<I/σ(I)>	5.7	11.3	1.2
Completeness [%]	100.0	98.7	99.8
Redundancy	6.8	6.2	6.5
CC(1/2)	0.988	0.995	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	293	150 mM lithium sulfate, 100 mM citric acid, pH 3.5, 18% v/v PEG6000