8BL6

De novo single-chain immunoglobulin dimer scIg12+EF3a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.50102
Spacegroup name	P 43 21 2
Unit cell lengths	73.841, 73.841, 96.245
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.590 - 2.800
R-factor	0.20744
Rwork	0.202
R-free	0.25711
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model prediction
RMSD bond length	0.008
RMSD bond angle	1.675
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.590	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.016
Number of reflections	7030	1001
<I/σ(I)>	15.4
Completeness [%]	100.0
Redundancy	16.2
CC(1/2)	0.944	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	PEG MME 2000 20.0%w/v, TRIS 0.1M pH 7.0