6X9Z

De novo design of transmembrane beta-barrels

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97918
Spacegroup name	H 3
Unit cell lengths	51.083, 51.083, 116.710
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.370 - 2.050
R-factor	0.2611
Rwork	0.260
R-free	0.27360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Designed model
RMSD bond length	0.003
RMSD bond angle	0.618
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.370	2.120
High resolution limit [Å]	2.050	2.050
Number of reflections	7132	735
<I/σ(I)>	6.66	1.18
Completeness [%]	99.5	98.13
Redundancy	7.9	7.7
CC(1/2)	0.995	0.689

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Tris pH 8.5 and 10% PEG8000