8GJR

Crystal Structure of Nanobody VHH114 Bound to Its Antigen PA14 Cif

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920112
Spacegroup name	P 63 2 2
Unit cell lengths	163.487, 163.487, 74.959
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.620 - 1.850
R-factor	0.171
Rwork	0.170
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.863
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]	27.620	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.139	2.404
Rmeas	0.143	2.465
Rpim	0.032	0.539
Number of reflections	50643	5007
<I/σ(I)>	16.31	1.23
Completeness [%]	99.9	99.96
Redundancy	20.2	20.8
CC(1/2)	0.999	0.618

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.5	292.8	13.5 % (w/v) PEG6K, 2.5 % (v/v) ethylene glycol, 100 mM sodium citrate pH 3.5