8EE2

Crystal Structure of Nanobody VHH219 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	2021-12-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979261
Spacegroup name	P 1 21 1
Unit cell lengths	76.204, 162.599, 106.255
Unit cell angles	90.00, 95.36, 90.00

Refinement procedure

Resolution	43.750 - 2.400
R-factor	0.1967
Rwork	0.195
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kd2 8e1c
RMSD bond length	0.009
RMSD bond angle	1.000
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]	43.750	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.074	1.108
Rmeas	0.087	1.309
Rpim	0.046	0.692
Number of reflections	99962	9970
<I/σ(I)>	11.64	1.25
Completeness [%]	99.5	99.89
Redundancy	3.5	3.5
CC(1/2)	0.998	0.501

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	292.8	14.5% (w/v) PEG3350, 375 mM sodium malonate pH 4, 5 mM cobalt (II) chloride