7OT8

DeNovoTIM6-SB, a de novo designed TIM barrel with a salt-bridge cluster (crystal form 2)

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 2 21 21
Unit cell lengths	37.862, 74.899, 155.151
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.560 - 2.220
R-factor	0.2734
Rwork	0.271
R-free	0.32330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvl
RMSD bond length	0.002
RMSD bond angle	0.401
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]	42.560	2.310
High resolution limit [Å]	2.220	2.220
Rmerge	0.141	1.180
Rmeas	0.147	2.260
Rpim	0.041	0.606
Number of reflections	22258	2081
<I/σ(I)>	10.9	0.95
Completeness [%]	98.4	94.97
Redundancy	13.1	13.4
CC(1/2)	0.998	0.464

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.3	293.15	0.2 M Ammonium sulfate, 0.2 M sodium acetate pH 4.3, 31% PEG4000