7YN1

Crystal structure of selenomethionine labeled CcbD

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	2019-08-12
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9788
Spacegroup name	P 1
Unit cell lengths	52.683, 90.932, 98.563
Unit cell angles	90.27, 103.67, 90.19

Refinement procedure

Resolution	26.130 - 2.500
R-factor	0.2043
Rwork	0.203
R-free	0.24030
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.523
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	CRANK2
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.880	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.093	0.580
Number of reflections	60701	4419
<I/σ(I)>	18.9	4.5
Completeness [%]	98.8	98.4
Redundancy	11.8	11.9
CC(1/2)	0.999	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.02 M Tris-HCl (pH 6.7), 0.16 M magnesium chloride, 10% w/v PEG 8000.