7SKN

De novo synthetic protein DIG8-CC (tetragonal space group)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-30
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	P 41 21 2
Unit cell lengths	58.170, 58.170, 173.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.170 - 2.300
R-factor	0.264
Rwork	0.263
R-free	0.30120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	De novo designed protein
RMSD bond length	0.002
RMSD bond angle	0.482
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.200	2.430
High resolution limit [Å]	2.300	2.300
Rmerge	0.178	2.829
Rpim	0.033	0.520
Number of reflections	13994	2074
<I/σ(I)>	15.2	1.5
Completeness [%]	1.0	0.997
Redundancy	29.3
CC(1/2)	0.999	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	To be updated