7K8Q

Crystal structure of an anti-SARS-CoV-2 human neutralizing antibody Fab fragment, C121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 65 2 2
Unit cell lengths	71.304, 71.304, 404.844
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.360 - 2.000
R-factor	0.2072
Rwork	0.205
R-free	0.24310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t3z
RMSD bond length	0.008
RMSD bond angle	0.996
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.100	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.058	1.360
Rpim	0.114	0.810
Number of reflections	42233	2989
<I/σ(I)>	8.4	0.6
Completeness [%]	99.2
Redundancy	26.3
CC(1/2)	0.995	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.1	298	0.2 M ammonium citrate, 20% PEG3350