8R8O

Hallucinated de novo TIM barrel with three helical extensions - HalluTIM3-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 64 2 2
Unit cell lengths	122.360, 122.360, 165.620
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.230 - 2.150
R-factor	0.246
Rwork	0.245
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.418
Data reduction software	XDS (20230630)
Data scaling software	XDS (20230630)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.230	2.227
High resolution limit [Å]	2.150	2.150
Rmerge	0.136	5.774
Rmeas	0.138	5.845
Rpim	0.022	0.900
Number of reflections	40404	3948
<I/σ(I)>	17.65	0.46
Completeness [%]	99.5	95.95
Redundancy	39.3	41.6
CC(1/2)	0.999	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% Glycerol, 1.55M Ammoniumsulfate, 0.08M Sodium acetate pH 4.9