8K83

De novo design protein -N2

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	68.550, 39.340, 70.549
Unit cell angles	90.00, 98.81, 90.00

Refinement procedure

Resolution	33.130 - 1.800
R-factor	0.186
Rwork	0.184
R-free	0.21690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.696
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]	52.790	1.840
High resolution limit [Å]	1.800	1.800
Number of reflections	34581	2006
<I/σ(I)>	14.2
Completeness [%]	99.1
Redundancy	5.1
CC(1/2)	0.998	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	0.2M MES monohydrate pH5.3, 20% w/v Polyethylene glycol 4,000