7OSV

DeNovoTIM6-SB, a de novo designed TIM barrel with a salt-bridge cluster (crystal form 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	29.370, 65.630, 44.610
Unit cell angles	90.00, 95.74, 90.00

Refinement procedure

Resolution	32.810 - 1.660
R-factor	0.2102
Rwork	0.209
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvl
RMSD bond length	0.006
RMSD bond angle	0.592
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]	32.810	1.720
High resolution limit [Å]	1.660	1.660
Rmerge	0.139	1.770
Rmeas	0.150	2.990
Rpim	0.057	1.114
Number of reflections	19751	1947
<I/σ(I)>	7.77	0.96
Completeness [%]	98.9	97.45
Redundancy	6.9	7
CC(1/2)	0.997	0.339

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293.15	0.2 M Ammonium sulfate, 0.2 M sodium acetate pH 4.6, 28% PEG 4000