2L6R

High resolution NMR structure of gpW (W protein of bacteriophage lambda) at acidic 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-1, 20 mM glycine buffer	90% H2O/10% D2O
2	3D HNCACB	1 mM [U-13C; U-15N] gpW-1, 20 mM glycine buffer	90% H2O/10% D2O
3	3D CBCA(CO)NH	1 mM [U-13C; U-15N] gpW-1, 20 mM glycine buffer	90% H2O/10% D2O
4	3D C(CO)NH	1 mM [U-13C; U-15N] gpW-1, 20 mM glycine buffer	90% H2O/10% D2O
5	3D HNCO	1 mM [U-13C; U-15N] gpW-1, 20 mM glycine buffer	90% H2O/10% D2O
6	3D HBHA(CO)NH	1 mM [U-13C; U-15N] gpW-1, 20 mM glycine buffer	90% H2O/10% D2O
7	3D H(CCO)NH	1 mM [U-13C; U-15N] gpW-1, 20 mM glycine buffer	90% H2O/10% D2O
8	3D 1H-15N NOESY	1 mM [U-13C; U-15N] gpW-1, 20 mM glycine buffer	90% H2O/10% D2O
9	4D 1H-13C NOESY	1 mM [U-13C; U-15N] gpW-2, 20 mM glycine buffer	100% D2O	0.02	3.5	ambient	293.1

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

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

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	19
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
8	structure solution	TALOS+

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.