1NWB

Solution NMR Structure of Protein AQ_1857 from Aquifex aeolicus: Northeast Structural Genomics Consortium Target QR6.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1.08mM QR6 U-15N,13C	20mM MES, 50mM NaCl, 5mM DTT, 5% D2O, 0.02% NaN3		6.5	ambient	293
2	3D_15N-separated_NOESY	1.08mM QR6 U-15N,13C	20mM MES, 50mM NaCl, 5mM DTT, 5% D2O, 0.02% NaN3		6.5	ambient	293
3	HNHA	1.08mM QR6 U-15N,13C	20mM MES, 50mM NaCl, 5mM DTT, 5% D2O, 0.02% NaN3		6.5	ambient	293
4	ct-13C-HSQC	1.01mM QR6 100% 15N, 5%13C	20mM MES, 100mM NaCl, 5mM CaCl2, 10mM DTT, 5% D2O, 0.02% NaN3		6.5	ambient	293
5	3D-HNNCACB	1.08mM QR6 U-15N,13C	20mM MES, 50mM NaCl, 5mM DTT, 5% D2O, 0.02% NaN3		6.5	ambient	293
6	3D-RD-HABCABcoNHN	1.08mM QR6 U-15N,13C	20mM MES, 50mM NaCl, 5mM DTT, 5% D2O, 0.02% NaN3		6.5	ambient	293
7	3D-RD-HCCH-COSY	1.08mM QR6 U-15N,13C	20mM MES, 50mM NaCl, 5mM DTT, 5% D2O, 0.02% NaN3		6.5	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	750

NMR Refinement
Method	Details	Software
distance geometry torsion angle dynamics		DYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Additional NMR Experimental Information
Details	This structure was determined with the help of Reduced Dimensionality NMR Spectroscopy

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	DYANA	1.5	Guentert
2	processing	NMRPipe	1.0	Bax
3	data analysis	XEASY	1.3.1	Tai-he Xia
4	processing	PROSA	5.0	Guentert
5	structure solution	CYANA	1.0.3	Guentert
6	refinement	CYANA	1.0.3	Guentert

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.