8XYW

De novo designed protein Trx-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-24
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	64.487, 64.511, 26.794
Unit cell angles	90.00, 109.50, 90.00

Refinement procedure

Resolution	32.260 - 1.410
R-factor	0.2229
Rwork	0.222
R-free	0.24990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.954
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]	44.240	1.480
High resolution limit [Å]	1.410	1.410
Rmerge	0.123	1.243
Rmeas	0.134	1.499
Rpim	0.052	0.810
Number of reflections	19597	2550
<I/σ(I)>	5.9
Completeness [%]	97.2
Redundancy	5.9
CC(1/2)	0.993	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	30% MPD , 100mM Sodium acetate pH 4.5 , 25% w/v Polyethylene glycol 1500