8SJI

Apo Structure of Computationally Designed Homotrimer TP1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.127
Spacegroup name	C 1 2 1
Unit cell lengths	95.060, 77.430, 47.440
Unit cell angles	90.00, 106.58, 90.00

Refinement procedure

Resolution	39.740 - 1.500
R-factor	0.1697
Rwork	0.168
R-free	0.20560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.289
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]	39.740	1.557
High resolution limit [Å]	1.500	1.500
Rmerge	0.046	0.610
Rmeas	0.053	0.704
Rpim	0.026	0.347
Number of reflections	48231	4669
<I/σ(I)>	14.1	2.33
Completeness [%]	92.1	89.56
Redundancy	4.1	4
CC(1/2)	0.998	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	28% PEG 400, 200 mM CaCl2, 100 mM Tris (pH 8.5)