8PJS

Crystal structure of the computationally designed SAKe6CEref 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	2018-07-25
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.979510
Spacegroup name	P 31 2 1
Unit cell lengths	60.346, 60.346, 127.901
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.380 - 1.700
R-factor	0.1596
Rwork	0.159
R-free	0.17780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.930
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]	48.380	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.110	1.104
Rmeas	0.114	1.148
Rpim	0.031	0.314
Total number of observations	410457	21046
Number of reflections	30518	1605
<I/σ(I)>	17.7	2.7
Completeness [%]	100.0
Redundancy	13.4	13.1
CC(1/2)	0.999	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.09 M HEPES sodium salt pH 7.5, 1.26 M tri-Sodium citrate, 10% (v/v) Glycerol