8KC4

De novo design protein -NA05

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	40.535, 59.101, 67.956
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.200
R-factor	0.2544
Rwork	0.253
R-free	0.27890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.366
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]	44.600	2.270
High resolution limit [Å]	2.200	2.200
Number of reflections	8750	732
<I/σ(I)>	12.4
Completeness [%]	100.0
Redundancy	8.9
CC(1/2)	0.998	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	0.2M Imidazole malate pH7.0 20% w/v PEG4000