1NY9 | pdb_00001ny9

Antibiotic binding domain of a TipA-class multidrug resistance transcriptional regulator

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	standard triple and double resonance experiments	1.5 mM TipAS U-15N, 5mM phosphate buffer, 5mM DTT	95% H2O/5% D2O	6 mM	5.9	ambient	298
2	standard triple and double resonance experiments	1.5 mM TipAS U-15N,13C, 5mM phosphate buffer, 5mM DTT	95% H2O/5% D2O	6 mM	5.9	ambient	298
3	standard triple and double resonance experiments	1.5 mM TipAS U-15N,13C, 5mM phosphate buffer, 5mM DTT	100% D2O	6 mM	5.9	ambient	298
4	standard triple and double resonance experiments	0.8 mM TipAS U-15N,13C, 10 mr/ml Pf1 phages, 5mM phosphate buffer, 5mM DTT	95% H2O/5% D2O	6 mM	5.9	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	800

NMR Refinement
Method	Details	Software
simulated annealing with torsion angle dynamics	the missing residues in REMARK 465 are missing in the structure due to disorder, but had been present during the experiment.	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	160
Conformers Submitted Total Number	10
Representative Model	10 (lowest energy)

Additional NMR Experimental Information
Details	standard triple and double resonance experiments as described in Grzesiek et al. (1997), Protein Science 6, 1248-1263.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR	3.851 with modifications	Brunger
2	refinement	X-PLOR	3.851	Brunger
3	processing	NMRPipe	2.1	Delaglio et al.
4	data analysis	XEASY	1.2	Bartels
5	data analysis	PIPP	4.3.2	Garrett
6	collection	XwinNMR	2.6

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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 R01GM157729.