7RK2

Crystal structure of the human astrovirus serotype 8 capsid spike in complex with scFv 2D9, an astrovirus-neutralizing antibody, at 2.65-A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.115830
Spacegroup name	P 21 21 21
Unit cell lengths	49.592, 97.340, 208.307
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	104.150 - 2.650
R-factor	0.2201
Rwork	0.218
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qsq
Data reduction software	XDS
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]	208.310	208.310	2.780
High resolution limit [Å]	2.650	8.790	2.650
Rmerge	0.451	0.088	3.877
Rmeas	0.454	0.089	3.907
Rpim	0.051	0.011	0.471
Total number of observations	2317578	66926	264311
Number of reflections	30304	967	3968
<I/σ(I)>	16	43	2
Completeness [%]	100.0	100	99.8
Redundancy	76.5	69.2	66.6
CC(1/2)	0.998	1.000	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295.15	0.1 M ammonium acetate, 0.1 M Bis-Tris pH 5.5, 16 % PEG 10,000