9DB8

Cu-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)	1.12709
Spacegroup name	H 3
Unit cell lengths	72.360, 72.360, 56.540
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.980 - 2.210
R-factor	0.2284
Rwork	0.224
R-free	0.26980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.494
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]	41.980	2.285
High resolution limit [Å]	2.206	2.206
Rmerge	0.050	0.874
Rmeas	0.053	0.919
Rpim	0.017	0.285
Number of reflections	11107	1828
<I/σ(I)>	22.17	2.55
Completeness [%]	99.8	100
Redundancy	9.7	10.3
CC(1/2)	0.999	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	25% PEG 400, 200 mM CaCl2, 100 mM HEPES (pH 7.5)