9DBB

Fe-Bound Structure of Computationally Designed Homotrimer Tet4

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.721950
Spacegroup name	H 3
Unit cell lengths	70.740, 70.740, 54.080
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.540 - 2.500
R-factor	0.2229
Rwork	0.216
R-free	0.28340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.489
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]	40.540	2.591
High resolution limit [Å]	2.500	2.500
Rmerge	0.074	0.939
Rmeas	0.078	0.994
Rpim	0.024	0.322
Number of reflections	6985	1109
<I/σ(I)>	17.24	2.24
Completeness [%]	99.8	99.46
Redundancy	9.9	9.1
CC(1/2)	0.999	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	23% PEG 400, 200 mM CaCl2, 100 mM Tris (pH 8.5)