2L6Q

New high resolution NMR structure of gpW (W protein of bacteriophage lambda) at neutral pH

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-13C; U-15N] gpW, 20 mM phosphate buffer	90% H2O/10% D2O	0.1	6.5	ambient	294
2	3D CBCA(CO)NH	1 mM [U-13C; U-15N] gpW, 20 mM phosphate buffer	90% H2O/10% D2O	0.1	6.5	ambient	294
3	3D HNCACB	1 mM [U-13C; U-15N] gpW, 20 mM phosphate buffer	90% H2O/10% D2O	0.1	6.5	ambient	294
4	3D C(CO)NH	1 mM [U-13C; U-15N] gpW, 20 mM phosphate buffer	90% H2O/10% D2O	0.1	6.5	ambient	294
5	2D 1H-1H TOCSY	1 mM [U-13C; U-15N] gpW, 20 mM phosphate buffer	90% H2O/10% D2O	0.1	6.5	ambient	294
6	3D HCCH-TOCSY	1 mM [U-13C; U-15N] gpW, 20 mM phosphate buffer	90% H2O/10% D2O	0.1	6.5	ambient	294
7	3D 1H-15N NOESY	1 mM [U-13C; U-15N] gpW, 20 mM phosphate buffer	90% H2O/10% D2O	0.1	6.5	ambient	294
8	4D 1H-13C NOESY	1 mM [U-13C; U-15N] gpW, 20 mM phosphate buffer	100% D2O

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
distance geometry, DGSA-distance geometry simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	peak picking	PIPP		Garrett
4	chemical shift assignment	PIPP		Garrett
5	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	geometry optimization	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.