7ON8

Crystal structure of the computationally designed SAKe6AR protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-20
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00003
Spacegroup name	P 21 21 21
Unit cell lengths	45.941, 63.286, 99.786
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.730 - 1.500
R-factor	0.169
Rwork	0.168
R-free	0.18620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Designed model
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.940	45.940	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.064	0.023	1.184
Rmeas	0.067	0.024	1.233
Rpim	0.018	0.007	0.338
Total number of observations	619671	4132	30376
Number of reflections	47455	361	2335
<I/σ(I)>	24.5	82.4	2.4
Completeness [%]	100.0	99.6	100
Redundancy	13.1	11.4	13
CC(1/2)	1.000	1.000	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	58% (v/v) MPD, 20% (v/v) Glycerol, 0.085 M HEPES