1YR1

Structure of the major extracytoplasmic domain of the trans isomer of the bacterial cell division protein divib from geobacillus stearothermophilus

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1 mM DivIB, 150 mM NaCl, 10 mM sodium phosphate, 10 micromolar EDTA, 10 micromolar 4-(2-aminoethyl)benzenesulfonyl flouride (AEBSF), 0.02% sodium azide, pH 6.0	100% D2O	0.16	6.0	ambient	308
4	3D_15N-separated_NOESY	1 mM DivIB, 150 mM NaCl, 10 mM sodium phosphate, 10 micromolar EDTA, 10 micromolar 4-(2-aminoethyl)benzenesulfonyl flouride (AEBSF), 0.02% sodium azide, pH 6.0	92.5% H2O, 7.5% D2O	0.16	6.0	ambient	308
5	HNHA	1 mM DivIB, 150 mM NaCl, 10 mM sodium phosphate, 10 micromolar EDTA, 10 micromolar 4-(2-aminoethyl)benzenesulfonyl flouride (AEBSF), 0.02% sodium azide, pH 6.0	92.5% H2O, 7.5% D2O	0.16	6.0	ambient	308
6	HNHB	1 mM DivIB, 150 mM NaCl, 10 mM sodium phosphate, 10 micromolar EDTA, 10 micromolar 4-(2-aminoethyl)benzenesulfonyl flouride (AEBSF), 0.02% sodium azide, pH 6.0	92.5% H2O, 7.5% D2O	0.16	6.0	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics (CANDID/CYANA) followed by simulated annealing (XPLOR)	The structures are based on a total of 2709 NOE-derived distance restraints, 82 restraints defining 41 hydrogen bonds, and 196 dihedral angle restraints	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	lowest energy
Conformers Calculated Total Number	60
Conformers Submitted Total Number	25
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.2	Frank Delaglio
2	data analysis	XEASY	1.3.13	Tai-he Xia and Christian Bartels
3	structure solution	CANDID	1.1	Peter Guntert
4	structure solution	CYANA	1.1	Peter Guntert
5	refinement	XPLOR	3.1	Axel T. Brunger

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.