9DBA

Co-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)	1.605130
Spacegroup name	H 3
Unit cell lengths	72.260, 72.260, 56.830
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.070 - 2.200
R-factor	0.232
Rwork	0.227
R-free	0.28230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.675
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]	42.070	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.041	0.162
Rmeas	0.045	0.192
Rpim	0.020	0.101
Number of reflections	10609	1594
<I/σ(I)>	28.94	6.63
Completeness [%]	99.5	97.82
Redundancy	4.8	3.3
CC(1/2)	0.997	0.967

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)