7P12

DeNovoTIM13-SB, a de novo designed TIM barrel with a salt-bridge cluster

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	39.400, 39.470, 39.400
Unit cell angles	113.32, 102.02, 113.30

Refinement procedure

Resolution	32.650 - 1.690
R-factor	0.268
Rwork	0.266
R-free	0.31470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yqx
RMSD bond length	0.004
RMSD bond angle	0.686
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.650	1.750
High resolution limit [Å]	1.690	1.690
Rmerge	0.200	2.794
Rmeas	0.216	3.016
Rpim	0.083	1.125
Number of reflections	20148	1981
<I/σ(I)>	9.66	1.13
Completeness [%]	99.7	99.85
Redundancy	6.8	6.9
CC(1/2)	0.987	0.596

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.9	293	0.17 M sodium acetate trihydrate, 0.085 M Tris pH8.9, 23% PEG 4000, 15% glycerol