9DBC

Mn-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	2023-11-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.127030
Spacegroup name	H 3
Unit cell lengths	71.920, 71.920, 55.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.430 - 2.300
R-factor	0.212
Rwork	0.206
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.481
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]	41.430	2.383
High resolution limit [Å]	2.300	2.300
Rmerge	0.051	1.152
Rmeas	0.053	1.222
Rpim	0.017	0.401
Number of reflections	9531	1493
<I/σ(I)>	22.27	1.84
Completeness [%]	99.9	99.16
Redundancy	10.2	8.9
CC(1/2)	1.000	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	20% PEG 400, 200 mM (NH4)2SO4, 100 mM Bis-Tris (pH 5.5)