7AWY

Crystal structure of the computationally designed Scone-R 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	2018-07-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97951
Spacegroup name	P 1 21 1
Unit cell lengths	40.077, 79.834, 47.426
Unit cell angles	90.00, 100.98, 90.00

Refinement procedure

Resolution	46.560 - 1.500
R-factor	0.164
Rwork	0.163
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tjg
RMSD bond length	0.015
RMSD bond angle	1.245
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]	46.560	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.037	0.536
Rmeas	0.042	0.606
Rpim	0.019	0.278
Number of reflections	46828	2343
<I/σ(I)>	16.8	2.4
Completeness [%]	99.8	99.2
Redundancy	4.5	4.6
CC(1/2)	0.999	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1 M magnesium acetate 0.1 M sodium acetate 4% (w/v) PEG8000