21GI

Crystal Structure of a Designed Protein Three-twist Knot

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-10-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	62.404, 63.649, 69.938
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.073 - 2.277
R-factor	0.2332
Rwork	0.231
R-free	0.27860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.520
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.073	2.358
High resolution limit [Å]	2.277	2.277
Number of reflections	12791	1904
<I/σ(I)>	5.5	1.3
Completeness [%]	96.2	100
Redundancy	5.2	4.7
CC(1/2)	0.990	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Tris base/hydrochloric acid, magnesium chloride, PEG 400