6Z2I

Crystal structure of DeNovoTIM6, a de novo designed TIM barrel

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-31
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.91
Spacegroup name	P 4
Unit cell lengths	87.480, 87.480, 44.263
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.929 - 2.901
R-factor	0.3221
Rwork	0.317
R-free	0.37200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Rosetta backbone model
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.15_3459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.930	3.010
High resolution limit [Å]	2.901	2.901
Rmerge	0.180	1.195
Number of reflections	7620	389
<I/σ(I)>	4.3	1
Completeness [%]	99.8	100
Redundancy	7.4	7.8
CC(1/2)	0.940	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293.15	0.095 M Sodium citrate pH: 5.0, 19% v/v Isopropanol, 25% w/v PEG 4000, 5% v/v Glycerol