8PJV

Crystal structure of the computationally designed SAKe6DR protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97950
Spacegroup name	C 2 2 21
Unit cell lengths	76.932, 87.949, 78.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.570 - 1.140
R-factor	0.1585
Rwork	0.158
R-free	0.17400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.288
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]	46.570	1.160
High resolution limit [Å]	1.140	1.140
Rmerge	0.046	0.521
Rmeas	0.049	0.569
Rpim	0.016	0.223
Total number of observations	847426	27777
Number of reflections	96205	4463
<I/σ(I)>	19.6	3
Completeness [%]	99.5
Redundancy	8.8	6.2
CC(1/2)	0.999	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.18 M Magnesium chloride, 0.09 M HEPES sodium salt pH 7.5, 27% (v/v) PEG 400, 10% (v/v) Glycerol