7A8S

de novo designed ba8-barrel sTIM11 with an alpha-helical extension

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	2016-12-11
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000030
Spacegroup name	P 41 21 2
Unit cell lengths	50.510, 50.510, 133.274
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.230 - 1.580
R-factor	0.2015
Rwork	0.200
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvl
RMSD bond length	0.007
RMSD bond angle	1.092
Data reduction software	XDS (20180126)
Data scaling software	XSCALE (20180126)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.230	1.640
High resolution limit [Å]	1.580	1.580
Rmerge	0.081	2.161
Rmeas	0.086	2.484
Rpim	0.029	1.178
Number of reflections	197971	8063
<I/σ(I)>	12.75	0.4
Completeness [%]	96.9	78.4
Redundancy	8.1	3.8
CC(1/2)	0.999	0.321

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2M Lithium sulfate, 0.1M Tris pH 8.5, 30% PEG 4000