7OT7

sTIM11noCys-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	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-26
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 41 21 2
Unit cell lengths	50.695, 50.695, 132.096
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.330 - 1.510
R-factor	0.2174
Rwork	0.216
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvl
RMSD bond length	0.010
RMSD bond angle	1.000
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]	47.330	1.570
High resolution limit [Å]	1.510	1.510
Rmerge	0.060	1.250
Rmeas	0.062	2.350
Rpim	0.017	0.683
Number of reflections	27801	2677
<I/σ(I)>	18.9	1.01
Completeness [%]	99.9	99.04
Redundancy	13.8	11.3
CC(1/2)	0.999	0.425

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	34% PEG 400, 0.1 M Tris pH7.78, 0.2 M LiSO4