7DNS

Crystal structure of domain-swapped dimer of H5_Fold-0 Elsa; de novo designed protein with an asymmetric all-alpha topology

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-03
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	45.980, 33.660, 58.380
Unit cell angles	90.00, 93.11, 90.00

Refinement procedure

Resolution	45.912 - 2.327
R-factor	0.2086
Rwork	0.207
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.517
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.912	45.910	2.470
High resolution limit [Å]	2.327	6.910	2.330
Rmerge	0.090	0.052	0.483
Rmeas	0.097	0.056	0.548
Number of reflections	7770	329	1147
<I/σ(I)>	13.63	34.53	2.54
Completeness [%]	98.7	99.4	92.3
Redundancy	6.41	6.52	4.48
CC(1/2)	0.997	0.997	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	296	0.4 M MgCl2, 0.1 M Tris (pH 7.5), 30% PEG 3350