7UPP

Crystal structure of designed heterotrimeric assembly DHT03_2arm_A21/B21/C long

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033167
Spacegroup name	P 1
Unit cell lengths	59.470, 68.050, 98.990
Unit cell angles	106.46, 108.52, 93.09

Refinement procedure

Resolution	45.870 - 3.350
R-factor	0.2962
Rwork	0.295
R-free	0.32690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	de novo designed DHT03_2arm_A21/B21/C long
RMSD bond length	0.002
RMSD bond angle	0.347
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.870	3.470
High resolution limit [Å]	3.350	3.350
Rmerge	0.065	1.084
Rmeas	0.093	1.532
Rpim	0.065	1.083
Number of reflections	18621	1887
<I/σ(I)>	6.5	0.78
Completeness [%]	76.7
Redundancy	1.9
CC(1/2)	0.998	0.554

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291.15	2M (NH4)2SO4, 0.1M sodium acetate pH4.6