8F6U

Crystal Structure of Nanobody VHH113 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	2018-08-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979339
Spacegroup name	C 2 2 21
Unit cell lengths	115.185, 185.941, 106.753
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.490 - 1.700
R-factor	0.1772
Rwork	0.176
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kd2 8e1c
RMSD bond length	0.006
RMSD bond angle	0.839
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]	46.490	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.107	1.646
Rmeas	0.116	1.788
Rpim	0.045	0.691
Number of reflections	124313	12262
<I/σ(I)>	11.8	1.26
Completeness [%]	99.1	98.74
Redundancy	6.7	6.6
CC(1/2)	0.998	0.439

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	292.8	200 mM potassium bromide, 200 mM potassium thiocyanate, 100 mM sodium acetate pH 5, 3% (w/v) gamma-PGA (Na+ form, LM), 10% (w/v) PEG 2000 MME