8PJU

Crystal structure of the computationally designed SAKe6DEtal protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97857
Spacegroup name	C 2 2 21
Unit cell lengths	76.435, 78.007, 85.884
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.510 - 1.720
R-factor	0.199
Rwork	0.197
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.393
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.070	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.094	1.078
Rmeas	0.099	1.135
Rpim	0.030	0.346
Total number of observations	295871	15275
Number of reflections	27630	1436
<I/σ(I)>	16	2.9
Completeness [%]	100.0
Redundancy	10.7	10.6
CC(1/2)	0.999	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.2 M Lithium sulfate, 0.1 M bis-Tris pH 5.5, 25 % PEG 3350