7T2Y

X-ray structure of a designed cold unfolding four helix bundle

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	44.356, 52.467, 46.358
Unit cell angles	90.00, 116.82, 90.00

Refinement procedure

Resolution	32.487 - 1.340
R-factor	0.1647
Rwork	0.163
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u3b
RMSD bond length	0.008
RMSD bond angle	0.868
Data reduction software	XDS (v Jun 1, 2017)
Data scaling software	Aimless (v 0.6.2)
Phasing software	PHASER (v 2.8.2)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.487	1.360
High resolution limit [Å]	1.340	1.340
Rmerge	0.093	0.601
Rpim	0.038	0.275
Number of reflections	42055	2016
<I/σ(I)>	11.5	2.7
Completeness [%]	98.4	95.4
Redundancy	6.73
CC(1/2)	0.996	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.2 M Magnesium Acetate, 20 % PEG 3350