2NRG | pdb_00002nrg

Solution Structure of PufX from Rhodobacter Sphaeroides (minimised average)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNHA	1mM PufX U-15N	50% CD3OH, 50% CDCl3			1 atm	298
2	TOCSY-HSQC	1mM PufX U-15N	50% CD3OH, 50% CDCl3			1 atm	298
3	4D_13C/15N-separated_NOESY	1mM PufX U-15N, U-13C	50% CD3OH, 50% CDCl3			1 atm	298
4	HNCO	1mM PufX U-15N, U-13C	50% CD3OH, 50% CDCl3			1 atm	298
5	HN(CA)CO	1mM PufX U-15N, U-13C	50% CD3OH, 50% CDCl3			1 atm	298
6	HNCA	1mM PufX U-15N, U-13C	50% CD3OH, 50% CDCl3			1 atm	298
7	CBCA(CO)NH	1mM PufX U-15N, U-13C	50% CD3OH, 50% CDCl3			1 atm	298

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

NMR Refinement
Method	Details	Software
simulated annealing		Felix

NMR Ensemble Information
Conformer Selection Criteria	Minimised average structure
Conformers Calculated Total Number	80
Conformers Submitted Total Number	1
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Felix	2004	Accelrys
2	data analysis	Felix	2004	Accelrys
3	structure solution	CNS	1.1	Brunger, A.T. et al.
4	refinement	CNS	1.1	Brunger, A.T. et al.

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.