7UEK

Crystal structure of a de novo designed ovoid TIM barrel OT3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	44.848, 65.526, 77.686
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.843 - 2.100
Rwork	0.225
R-free	0.24780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.843	38.840	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.048	0.024	0.301
Total number of observations		567	3571
Number of reflections	13666	201	1120
<I/σ(I)>	8.3	25.7	2.2
Completeness [%]	98.5	93.8	99.6
Redundancy	2.9	2.8	3.2
CC(1/2)	0.999	0.999	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	305	Buffer: 20 mM Tris, 150 mM sodium chloride, pH 8.0. Screen: 0.3 M magnesium chloride, 0.3 M calcium chloride, 1 M Tris Bicine, 10% PEG8000, 25% ethylene glycol, pH 8.5