6WRX

Crystal structure of computationally designed protein 2DS25.1 in complex with the human Transferrin receptor ectodomain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 32 2 1
Unit cell lengths	137.425, 137.425, 280.158
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	93.390 - 3.070
R-factor	0.1945
Rwork	0.193
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kas
RMSD bond length	0.002
RMSD bond angle	0.450
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]	200.000	3.250
High resolution limit [Å]	3.067	3.070
Rmerge	0.131	0.156
Rpim	0.062	0.980
Number of reflections	58129	4417
<I/σ(I)>	9.6	1
Completeness [%]	99.8	99.5
Redundancy	5.4
CC(1/2)	0.997	0.267

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M HEPES pH 7.5, 12% (w/v) polyethylene glycol 3350