8F6V

Crystal Structure of Nanobody VHH108 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	2020-12-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979312
Spacegroup name	P 61
Unit cell lengths	98.995, 98.995, 196.987
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.230 - 2.300
R-factor	0.1827
Rwork	0.181
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kd2 8e1b
RMSD bond length	0.009
RMSD bond angle	0.977
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]	44.230	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.086	0.783
Rmeas	0.103	1.004
Rpim	0.056	0.621
Number of reflections	48028	4792
<I/σ(I)>	7.36	1.28
Completeness [%]	99.3	99.79
Redundancy	2.9	2.4
CC(1/2)	0.991	0.425

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	292.8	Morpheus I Condition G2 (composition by Molecular Dimensions stock solutions with catalogue numbers listed at end) 20% (v/v) ethylene glycol, 10% (w/v) PEG8000, 20 mM sodium formate, 20 mM ammonium acetate, 20 mM sodium citrate tribasic dihydrate, 20 mM potassium sodium tartrate tetrahydrate, 20 mM sodium oxamate, 100 mM imidazole/MES monohydrate (acid) pH 6.5 Stock mixtures listed below with catalogue number in brackets. 30% (v/v) Precipitant Mix 2 [MD2-100-82], 100 mM carboxylic acids mix [MD2-100-76], 100 mM Buffer System 1 pH 6.5 [MD2-100-100]