6YQX

Crystal structure of DeNovoTIM13, a de novo designed TIM barrel

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
Spacegroup name	P 32
Unit cell lengths	51.722, 51.722, 63.968
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.793 - 1.638
R-factor	0.1738
Rwork	0.171
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Rosetta backbone model
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.15_3459)
Refinement software	PHENIX (1.15_3459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.793	1.700
High resolution limit [Å]	1.638	1.638
Rmerge	0.042	0.552
Number of reflections	23407	2280
<I/σ(I)>	14.3	1.5
Completeness [%]	99.5	97.6
Redundancy	3.4	3.2
CC(1/2)	0.998	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	0.17 M sodium acetate, 0.085 M TRIS pH: 8.5, 25% w/v PEG 4000, 15% v/v Glycerol.