8SJH

Zn-Bound Structure of Computationally Designed Homotrimer TP1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-11
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	95.040, 77.410, 47.420
Unit cell angles	90.00, 107.03, 90.00

Refinement procedure

Resolution	45.440 - 1.600
R-factor	0.1667
Rwork	0.165
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.700
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.440	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.046	0.519
Rmeas	0.050	0.565
Rpim	0.020	0.220
Number of reflections	42863	4239
<I/σ(I)>	21.75	3.12
Completeness [%]	98.9	97.47
Redundancy	6.5	6.4
CC(1/2)	0.999	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	30% PEG 400, 200 mM CaCl2, 100 mM Tris (pH 8.5)