7UPQ

Crystal structure of designed heterotrimeric assembly DHT03_1arm_A21/B/C

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	55.730, 73.500, 97.280
Unit cell angles	73.42, 82.92, 80.78

Refinement procedure

Resolution	49.010 - 3.350
R-factor	0.2547
Rwork	0.249
R-free	0.30510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	de novo designed DHT03_1arm_A21/B/C
RMSD bond length	0.002
RMSD bond angle	0.361
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]	49.010	3.470
High resolution limit [Å]	3.350	3.350
Rmerge	0.076	0.765
Rmeas	0.108	1.082
Rpim	0.076	0.764
Number of reflections	19545	1994
<I/σ(I)>	6.88	1.01
Completeness [%]	84.3	71.67
Redundancy	1.9	1.9
CC(1/2)	0.998	0.431

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277.15	1M LiCl, 0.1M Sodium citrate pH5, 20% (w/v) PEG6000