9GYZ

Crystal structure of domain-of-unknown-function DUF4867 from Bacillus megaterium (unmodelled additional ligand density at active site)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-27
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	P 32 2 1
Unit cell lengths	82.509, 82.509, 136.194
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.440 - 2.100
R-factor	0.21014
Rwork	0.208
R-free	0.25529
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.324
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.300	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.101	1.323
Rmeas	0.104	1.360
Rpim	0.025	0.313
Total number of observations	536140	47994
Number of reflections	32018	2585
<I/σ(I)>	17.2	2
Completeness [%]	100.0
Redundancy	16.7	18.6
CC(1/2)	0.999	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Direct soaking of sulfofructose ligand into a crystal of SqvD, which was obtained from protein solution at 60 mg mL-1 in 50 mM Tris buffer, 300 mM NaCl buffer pH 7.5 used to set up a drop containing 0.15 uL protein: 0.15 uL mother liquor, the latter comprising 0.1 M HEPES sodium 7.5 30 % v/v polyethylene glycol 400.