9GYY

Crystal structure of domain-of-unknown-function DUF4867 from Bacillus megaterium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 32 2 1
Unit cell lengths	83.835, 83.835, 133.931
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.910 - 1.500
R-factor	0.17676
Rwork	0.176
R-free	0.19827
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	2.163
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	SHELXCD
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.970	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.055	1.103
Rmeas	0.057	1.131
Rpim	0.013	0.247
Total number of observations		89484
Number of reflections	87735	4303
<I/σ(I)>	28.1	3.1
Completeness [%]	100.0
Redundancy	20	20.8
CC(1/2)	0.999	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	A crystal of ligand-free B. megaterium SqvD was grown using a 60 mg mL-1 protein solution in 50 mM TRIS buffer pH 7.5 containing 300 mM NaCl in a drop with 0.15 uL protein: 0.15 uL mother liquor, the latter comprising 2.0 M sodium chloride and 10 % w/v PEG (polyethylene glycol) 6,000.