8PJX

Crystal structure of the computationally designed SAKe6FR 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)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	68.032, 68.032, 117.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.110 - 1.700
R-factor	0.1821
Rwork	0.182
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.161
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]	48.110	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.046	1.018
Rmeas	0.048	1.048
Rpim	0.011	0.246
Total number of observations	557244	29177
Number of reflections	31265	1627
<I/σ(I)>	30.9	3.2
Completeness [%]	100.0
Redundancy	17.8	17.9
CC(1/2)	1.000	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.19 M Calcium chloride, 0.095 M HEPES sodium salt pH 7.5, 26.6% (v/v) PEG 400, 5% (v/v) Glycerol