7AX2

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

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	I 41 2 2
Unit cell lengths	133.517, 133.517, 70.093
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.210 - 2.100
R-factor	0.1796
Rwork	0.178
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tjg
RMSD bond length	0.007
RMSD bond angle	1.131
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]	94.410	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.252	1.400
Rpim	0.077	0.437
Number of reflections	37562	3012
<I/σ(I)>	11.1	4.9
Completeness [%]	100.0	100
Redundancy	22.5	23.4
CC(1/2)	0.951	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293.15	1.9M Sodium malonate 3.5 mM STA