8ELN

Crystal Structure of Nanobody VHH222 Bound to Its Antigen PA14 Cif

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97933
Spacegroup name	P 1 21 1
Unit cell lengths	76.222, 164.326, 107.291
Unit cell angles	90.00, 97.54, 90.00

Refinement procedure

Resolution	47.440 - 2.400
R-factor	0.1981
Rwork	0.197
R-free	0.22890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kd2 8e1c
RMSD bond length	0.007
RMSD bond angle	0.849
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.440	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.161	1.013
Rmeas	0.190	1.188
Rpim	0.100	0.617
Number of reflections	101735	10117
<I/σ(I)>	6.88	1.38
Completeness [%]	99.7	99.6
Redundancy	3.5	3.6
CC(1/2)	0.988	0.486

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	292.8	20% (w/v) PEG4000, 200 mM ammonium acetate, 100 mM sodium acetate, pH 5