8B45

Structure of CC-Tri with Aib@b,c: CC-Tri-(UbUc)4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97
Spacegroup name	I 21 3
Unit cell lengths	85.515, 85.515, 85.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.470 - 1.600
R-factor	0.1889
Rwork	0.186
R-free	0.21400
Structure solution method	AB INITIO PHASING
RMSD bond length	0.013
RMSD bond angle	1.629
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	Arcimboldo
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.470	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	13883	670
<I/σ(I)>	30.2
Completeness [%]	100.0
Redundancy	33.9
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.8 M Potasium sodium tartrate tetrahydrate 0.1 M Sodium HEPES 7.5