8KA7

De novo design protein -NB7

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	I 41 2 2
Unit cell lengths	79.553, 79.553, 92.143
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.640 - 1.850
R-factor	0.2197
Rwork	0.219
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.995
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]	56.250	1.890
High resolution limit [Å]	1.850	1.850
Number of reflections	12836	689
<I/σ(I)>	39.3
Completeness [%]	99.0
Redundancy	23.8
CC(1/2)	1.000	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	20%w/v PEG4K, 20% iso-Propanole ,0.1M Sodium Citrate ,pH5.6