7SKP

De novo synthetic protein DIG14 (tetragonal 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	2021-03-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 43 21 2
Unit cell lengths	73.910, 73.910, 97.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.900 - 2.500
R-factor	0.249
Rwork	0.247
R-free	0.29980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	De novo synthetic design
RMSD bond length	0.008
RMSD bond angle	0.870
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.900	2.650
High resolution limit [Å]	2.500	2.500
Rmerge	0.096	3.057
Rpim	0.014	0.435
Number of reflections	9805	1518
<I/σ(I)>	30.2	3.2
Completeness [%]	99.6
Redundancy	49.1
CC(1/2)	0.999	0.901

Crystallization Conditions

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