2KQR

Solution structure of the N-terminal domain (residues 1-111) of Brugia malayi asparaginyl-tRNA synthetase

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1 mM [U-100% 13C; U-100% 15N] AsnRS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.02 % sodium azide, 90% H2O, 10% D2O	90% H2O/10% D2O	53	6.5	AMBIENT	298
2	3D_13C-separated_NOESY	1 mM [U-100% 13C; U-100% 15N] AsnRS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.02 % sodium azide, 90% H2O, 10% D2O	90% H2O/10% D2O	53	6.5	AMBIENT	298
3	3D_13C-separated_NOESY (AROMATIC)	1 mM [U-100% 13C; U-100% 15N] AsnRS, 20 mM sodium phosphate, 50 mM sodium chloride, 0.02 % sodium azide, 90% H2O, 10% D2O	90% H2O/10% D2O	53	6.5	AMBIENT	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	500

NMR Refinement
Method	Details	Software
molecular dynamics	AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT AND ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT. STRUCTURES ARE BASED ON A TOTAL OF 1353 NOE CONSTRAINTS (401 INTRA, 210 SEQUENTIAL, 255 MEDIUM, AND 487 LONG RANGE) AND 122 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS.	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	XEASY		Bartels et al.
3	chemical shift assignment	GARANT	2.2	Bartels, Guntert, Billeter and Wuthrich
4	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
5	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	collection	TopSpin	2.1	Bruker Biospin

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.