7SKO

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97879
Spacegroup name	C 2 2 21
Unit cell lengths	43.030, 76.520, 165.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.260 - 2.050
R-factor	0.252
Rwork	0.250
R-free	0.29130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	De novo synthetic design
RMSD bond length	0.002
RMSD bond angle	0.434
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]	38.300	2.170
High resolution limit [Å]	2.050	2.050
Rmerge	0.101	2.453
Rpim	0.030	0.781
Number of reflections	17590	2676
<I/σ(I)>	15.2	1.3
Completeness [%]	99.6
Redundancy	12.6
CC(1/2)	1.000	0.601

Crystallization Conditions

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