2MSN

NMR structure of a putative phosphoglycolate phosphatase (NP_346487.1) from Streptococcus pneumoniae TIGR4

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	5D APSY-HACACONH	1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	0.08	6.5	ambient	298
2	4D APSY-HACANH	1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	0.08	6.5	ambient	298
3	4D APSY-HNCOCA	1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	0.08	6.5	ambient	298
4	4D APSY-HNCACO	1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	0.08	6.5	ambient	298
5	5D APSY-CBCACONH	1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	0.08	6.5	ambient	298
6	3D 1H-15N NOESY	1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	0.08	6.5	ambient	298
7	3D 1H-13C NOESY aliphatic	1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	0.08	6.5	ambient	298
8	3D 1H-13C NOESY aromatic	1.5 mM [U-100% 13C; U-100% 15N] protein, 5 % [U-100% 2H] D2O, 0.03 % sodium azide, 20 mM sodium phosphate, 50 mM sodium chloride	95% H2O/5% D2O	0.08	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
2	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
3	refinement	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich
4	collection	TopSpin	2.1	Bruker Biospin
5	data analysis	CARA	1.9	Keller, Wuthrich
6	chemical shift assignment	UNIO-MATCH		Volk, Herrmann, Wuthrich
7	chemical shift assignment	UNIO-ATNOS/ASCAN		Fiorito, Herrmann, Guntert, Wuthrich
8	peak picking	UNIO-ATNOS/CANDID		Herrmann, Guntert, Wuthrich
9	structure solution	UNIO-ATNOS/CANDID		Herrmann, Guntert, Wuthrich

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.