8K84

De novo design protein -N3

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	2023-05-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 1 21 1
Unit cell lengths	69.899, 35.599, 70.422
Unit cell angles	90.00, 117.01, 90.00

Refinement procedure

Resolution	25.010 - 2.000
R-factor	0.1914
Rwork	0.188
R-free	0.24550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.734
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.820	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	21086	1527
<I/σ(I)>	6.7
Completeness [%]	99.3
Redundancy	3
CC(1/2)	0.990	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	0.2M Imidazole malate pH5.5 33% w/v PEG600