27UH

Crystal structure of a de novo-designed VHH targeting S100A4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-06-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.95378
Spacegroup name	P 21 21 21
Unit cell lengths	68.820, 78.920, 159.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.390 - 1.820
R-factor	0.21069
Rwork	0.209
R-free	0.23709
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.475
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.390	1.860
High resolution limit [Å]	1.820	1.820
Number of reflections	78810	4910
<I/σ(I)>	19.8
Completeness [%]	99.9	100
Redundancy	13.5	14.1
CC(1/2)	0.998	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.15 M DL-Malic acid pH 7.0, 20% w/v Polyethylene glycol 3,350