6WRV

Crystal structure of computationally designed protein 3DS18 in complex with the human Transferrin receptor ectodomain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 42 21 2
Unit cell lengths	256.079, 256.079, 128.084
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	128.040 - 2.470
R-factor	0.2218
Rwork	0.221
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kas
RMSD bond length	0.002
RMSD bond angle	0.510
Data reduction software	pointless (1.11.7)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	128.040	2.510
High resolution limit [Å]	2.470	2.470
Rmerge	0.138	0.331
Rpim	0.037	0.867
Number of reflections	151659	7425
<I/σ(I)>	19.8	0.9
Completeness [%]	100.0	100
Redundancy	13.8
CC(1/2)	0.999	0.351

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	1.1M Sodium Malonate pH 7, 0.1M HEPES pH 7, 0.5% Jeffamine ED-2001 pH 7