2LLU | pdb_00002llu

Post-translational S-nitrosylation is an endogenous factor fine-tuning human S100A1 protein properties

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O	150	7.2	ambient	298
2	3D HNCO	0.8 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O	150	7.2	ambient	298
3	3D HNCA	0.8 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O	150	7.2	ambient	298
4	3D HN(CO)CA	0.8 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O	150	7.2	ambient	298
5	3D HNCACB	0.8 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O	150	7.2	ambient	298
6	3D CBCA(CO)NH	0.8 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O	150	7.2	ambient	298
7	3D HBHA(CO)NH	0.8 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O	150	7.2	ambient	298
8	3D 1H-15N NOESY	0.8 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O	150	7.2	ambient	298
9	2D 1H-13C HSQC aliphatic	0.8 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O	150	7.2	ambient	298
10	3D HCCH-TOCSY	0.8 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O	150	7.2	ambient	298
11	3D 1H-13C NOESY aliphatic	0.8 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O	150	7.2	ambient	298
12	3D 1H-13C NOESY aromatic	0.8 mM [U-98% 13C; U-98% 15N] protein	90% H2O/10% D2O	150	7.2	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	Uniform NMR System	800

NMR Refinement
Method	Details	Software
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	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	Sparky		Goddard
3	peak picking	Sparky		Goddard
4	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
5	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	refinement	YASARA		Krieger, E., Koraimann, G., and Vriend, G.

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.