7AX0

Crystal structure of the computationally designed Scone-E protein co-crystallized with STA form a

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	2018-07-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 61 2 2
Unit cell lengths	88.270, 88.270, 194.987
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	71.170 - 2.200
R-factor	0.2092
Rwork	0.208
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tjg
RMSD bond length	0.011
RMSD bond angle	1.293
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.170	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.140	1.770
Rmeas	0.146
Rpim	0.039	0.530
Number of reflections	43141	4026
<I/σ(I)>	16.7	3
Completeness [%]	100.0	100
Redundancy	12.7	11.3
CC(1/2)	0.999	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	1.8M Na/K phosphate 3.5 mM STA