9DB9

Ni-Bound Structure of Computationally Designed Homotrimer Tet4

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-26
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.485150
Spacegroup name	H 3
Unit cell lengths	71.930, 71.930, 55.780
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.550 - 2.410
R-factor	0.2294
Rwork	0.225
R-free	0.27110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.478
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.550	2.500
High resolution limit [Å]	2.410	2.410
Rmerge	0.068	0.926
Rmeas	0.072	0.977
Rpim	0.023	0.308
Number of reflections	8250	1292
<I/σ(I)>	18.19	2.29
Completeness [%]	100.0	100
Redundancy	9.9	9.9
CC(1/2)	0.999	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	25% PEG 400, 200 mM NaCl, 100 mM Bis-Tris (pH 5.5)