7RK1

Crystal structure of the human astrovirus serotype 8 capsid spike in complex with scFv 3E8, an astrovirus-neutralizing antibody, at 2.05-A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033184
Spacegroup name	P 1 21 1
Unit cell lengths	48.829, 80.429, 117.208
Unit cell angles	90.00, 90.67, 90.00

Refinement procedure

Resolution	66.320 - 2.050
R-factor	0.2235
Rwork	0.223
R-free	0.23770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qsq
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.430	80.430	2.110
High resolution limit [Å]	2.050	8.940	2.050
Rmerge	0.184	0.076	1.268
Rmeas	0.202	0.082	1.415
Rpim	0.081	0.032	0.614
Total number of observations	337857	4601	21884
Number of reflections	55739	734	4159
<I/σ(I)>	7.2	17.1	2.2
Completeness [%]	97.9	99.8	94.8
Redundancy	6.1	6.3	5.3
CC(1/2)	0.992	0.996	0.602

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	0.2 M lithium citrate tribasic, 18 % PEG 3350