9S1T

X-ray crystal structure of a de novo designed six-helix barrel

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	2023-02-15
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8856
Spacegroup name	P 1
Unit cell lengths	36.567, 38.600, 59.452
Unit cell angles	101.11, 93.99, 101.92

Refinement procedure

Resolution	36.910 - 2.800
R-factor	0.269
Rwork	0.263
R-free	0.31880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.273
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.910	3.010
High resolution limit [Å]	2.800	2.800
Rmerge		0.110
Number of reflections	14388	2910
<I/σ(I)>	8.23
Completeness [%]	96.3
Redundancy	1.8
CC(1/2)	0.994	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	17.5% PEG 3350, pH = 7.8, 150 mM L-Malic Acid