7OSU

sTIM11noCys-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	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)	0.9874
Spacegroup name	P 41 21 2
Unit cell lengths	50.720, 50.720, 131.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.300 - 1.370
R-factor	0.2106
Rwork	0.209
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvl
RMSD bond length	0.005
RMSD bond angle	0.739
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]	47.300	1.420
High resolution limit [Å]	1.370	1.370
Rmerge	0.087	2.040
Rmeas	0.090	2.110
Rpim	0.024	0.558
Number of reflections	36942	3614
<I/σ(I)>	13.3	0.94
Completeness [%]	99.9	99.92
Redundancy	14.1	13.9
CC(1/2)	0.995	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293.15	50% PEG 200, 0.2 M NaCl, 0.1 M Phosphate citrate pH5.0