2K4N

NMR structure of protein PF0246 from Pyrococcus furiosus: target PfR75 from the Northeast Structural Genomics Consortium

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] PA0426, 95 % H2O, 5 % [U-100% 2H] D2O, 100 mM sodium chloride, 20 mM MES, 5 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	150	6.5	ambient	313
2	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] PA0426, 95 % H2O, 5 % [U-100% 2H] D2O, 100 mM sodium chloride, 20 mM MES, 5 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	150	6.5	ambient	313
3	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] PA0426, 95 % H2O, 5 % [U-100% 2H] D2O, 100 mM sodium chloride, 20 mM MES, 5 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	150	6.5	ambient	313
4	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] PA0426, 95 % H2O, 5 % [U-100% 2H] D2O, 100 mM sodium chloride, 20 mM MES, 5 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	150	6.5	ambient	313
5	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] PA0426, 95 % H2O, 5 % [U-100% 2H] D2O, 100 mM sodium chloride, 20 mM MES, 5 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	150	6.5	ambient	313
6	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] PA0426, 95 % H2O, 5 % [U-100% 2H] D2O, 100 mM sodium chloride, 20 mM MES, 5 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	150	6.5	ambient	313
7	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] PA0426, 95 % H2O, 5 % [U-100% 2H] D2O, 100 mM sodium chloride, 20 mM MES, 5 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	150	6.5	ambient	313
8	3D HCCH-COSY	1 mM [U-100% 13C; U-100% 15N] PA0426, 95 % H2O, 5 % [U-100% 2H] D2O, 100 mM sodium chloride, 20 mM MES, 5 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	150	6.5	ambient	313
9	4D 13C-13C HMQC NOESY	1 mM [U-100% 13C; U-100% 15N] PA0426, 100 % [U-100% 2H] D2O, 100 mM sodium chloride, 20 mM MES, 5 mM calcium chloride, 0.02 % sodium azide	100% D2O	150	6.5	ambient	313

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

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing	initial structures generated with AutoStructure, Structures were refined with XPLOR-NIH and CNS	Felix

NMR Ensemble Information
Conformer Selection Criteria	structures with lowest energy and fewest restraint violations
Conformers Calculated Total Number	30
Conformers Submitted Total Number	20
Representative Model	1 (no criteria used)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Felix	98	Accelrys Software Inc.
2	data analysis	Felix	98	Accelrys Software Inc.
3	data analysis	Sparky		Goddard
4	peak picking	Sparky		Goddard
5	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
8	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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 R01GM133198.