8OYS

De novo designed TIM barrel fold TBF_24

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	36.629, 44.407, 125.459
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.730 - 1.340
R-factor	0.1685
Rwork	0.167
R-free	0.18850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.838
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.730	1.388
High resolution limit [Å]	1.340	1.340
Rmerge	0.058	1.422
Number of reflections	46891	4601
<I/σ(I)>	15.64	1.38
Completeness [%]	99.9	99.96
Redundancy	9.2	9.5
CC(1/2)	0.998	0.726

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	277.15	0.1 M Na3 Cit, 1 M LiCl, 20% PEG 6k