Experiment: 2LWI

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC	1 mM [U-98% 13C; U-98% 15N] entity_1-1, 1 mM PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER-2, 8 mM MAGNESIUM ION-3, 120 mM sodium chloride-4, 20 mM sodium phosphate-5, 3.8 mM KOB-6	80% D2O/20% DMSO_d6	0.22	6.8	ambient	278
2	3D 1H-13C NOESY	1 mM [U-98% 13C; U-98% 15N] entity_1-1, 1 mM PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER-2, 8 mM MAGNESIUM ION-3, 120 mM sodium chloride-4, 20 mM sodium phosphate-5, 3.8 mM KOB-6	80% D2O/20% DMSO_d6	0.22	6.8	ambient	278
3	2D 1H-1H NOESY	1 mM entity_1-7, 1 mM PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER-8, 8 mM MAGNESIUM ION-9, 120 mM sodium chloride-10, 20 mM sodium phosphate-11, 3.8 mM KOB-12	80% D2O/20% DMSO_d6	0.22	6.8	ambient	278

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	750
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing	anneal.inp	CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	refinement	CNS	1.2
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	peak picking	Sparky		Goddard

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.