8PJW

Crystal structure of the computationally designed SAKe6FE 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)	0.978570
Spacegroup name	P 1 21 1
Unit cell lengths	45.703, 65.603, 78.283
Unit cell angles	90.00, 90.90, 90.00

Refinement procedure

Resolution	33.650 - 1.650
R-factor	0.1778
Rwork	0.176
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.552
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]	39.740	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.101	0.708
Rmeas	0.112	0.786
Rpim	0.047	0.336
Total number of observations	300640	14862
Number of reflections	55648	2764
<I/σ(I)>	10.6	2.8
Completeness [%]	99.8
Redundancy	5.4	5.4
CC(1/2)	0.997	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.2 M AmSO4 , 0.1 M Na acetate pH 4.6, 30%(w/v) PEG 2000 MME