7AWZ

Crystal structure of the computationally designed Scone-E 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 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	46.443, 61.952, 54.059
Unit cell angles	90.00, 111.53, 90.00

Refinement procedure

Resolution	43.200 - 1.600
R-factor	0.1802
Rwork	0.178
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tjg
RMSD bond length	0.010
RMSD bond angle	1.032
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]	43.200	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.047	0.440
Rmeas	0.056	0.505
Rpim	0.025	0.240
Number of reflections	37687	1845
<I/σ(I)>	14.1	2.6
Completeness [%]	99.9	99.9
Redundancy	4.4	4.1
CC(1/2)	0.999	0.866

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293.15	0.1M MES 40% (v/v) MDP 3.5mM STA