8R8N

Hallucinated de novo TIM barrel with two helical extensions - HalluTIM2-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-20
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.8731
Spacegroup name	P 21 2 21
Unit cell lengths	92.710, 71.200, 88.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.630 - 2.550
R-factor	0.2495
Rwork	0.246
R-free	0.30600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.499
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]	47.630	2.641
High resolution limit [Å]	2.550	2.550
Rmerge	0.074	1.654
Rmeas	0.085	1.890
Rpim	0.041	0.890
Number of reflections	19244	1921
<I/σ(I)>	8.98	0.7
Completeness [%]	97.1	96.36
Redundancy	4.2	4.3
CC(1/2)	0.997	0.302

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M lithium sulfate, 0.1M Tris pH8.6, 25% PEG 8000