9DIV

The crystal structure of de novo designed ChuA binding protein C8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-18
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	85.366, 110.300, 127.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.320 - 2.460
R-factor	0.3018
Rwork	0.301
R-free	0.32420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.198
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.320	2.550
High resolution limit [Å]	2.460	2.460
Rmerge	0.179	1.478
Rpim	0.113	0.946
Number of reflections	44074	4383
<I/σ(I)>	5.7	0.8
Completeness [%]	99.4	95
Redundancy	6.7	6.4
CC(1/2)	0.997	0.648

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2M Na Acet, 0.1M Tris, 30% w/v PEG 4K