8XYT

De novo designed protein GPX4-4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	69.476, 83.081, 124.145
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.070 - 2.100
R-factor	0.2442
Rwork	0.242
R-free	0.29540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.555
Data reduction software	autoPROC (1.0.5)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.050	2.180
High resolution limit [Å]	1.990	1.990
Rmerge	0.093	1.585
Rmeas	0.097	1.715
Rpim	0.028	0.613
Number of reflections	37126	1856
<I/σ(I)>	14.2	1.6
Completeness [%]	90.9
Redundancy	12.4
CC(1/2)	0.985	0.005

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M Bis-Tris pH 6.5, 20% PEG3350