6WRW

Crystal structure of computationally designed protein 2DS25.5 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	138.399, 138.399, 279.847
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	69.200 - 2.840
R-factor	0.2121
Rwork	0.211
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kas
RMSD bond length	0.002
RMSD bond angle	0.434
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	2.940
High resolution limit [Å]	2.770	2.770
Rmerge	0.087	0.147
Rpim	0.047	0.740
Number of reflections	72437	4459
<I/σ(I)>	11.38	1.01
Completeness [%]	97.7	97.8
Redundancy	4.03
CC(1/2)	0.998	0.338

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M BICINE pH 8.5, 12% (w/v) monomethyl ether 550