9U78

Single Chain Protein of De Novo Designed Helix Bundles-4EH2 with KDPV Loop

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-03-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 1 21 1
Unit cell lengths	50.748, 69.748, 55.048
Unit cell angles	90.00, 104.80, 90.00

Refinement procedure

Resolution	49.060 - 1.700
R-factor	0.1776
Rwork	0.176
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.951
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.060	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.043	0.185
Rmeas	0.048	0.206
Rpim	0.022	0.121
Number of reflections	39306	2098
<I/σ(I)>	23.3	7.2
Completeness [%]	96.2
Redundancy	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	Tascimate pH 7.0