8XYV

De novo designed protein 0705-5

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	27.990, 65.110, 106.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.580 - 1.810
R-factor	0.2186
Rwork	0.216
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.864
Data reduction software	XDS
Data scaling software	APEX 2 (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]	65.110	1.860
High resolution limit [Å]	1.810	1.810
Rmerge	0.063	0.393
Rmeas	0.066	0.458
Rpim	0.020	0.227
Number of reflections	18251	1250
<I/σ(I)>	22	3.3
Completeness [%]	98.6	91.9
Redundancy	9.5
CC(1/2)	0.998	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2 M MgCl2, 0.1 M Tris-HCl pH8.5, 23%PEG 2000-MME