2LFD

Solution NMR structure of Diiron protein in presence of 2 eq Zn2+, Northeast Structural Genomics Consortium Target OR21

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-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	7.8	ambient	298
2	2D 1H-13C HSQC	0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	7.8	ambient	298
3	3D CBCA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	7.8	ambient	298
4	3D HNCO	0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	7.8	ambient	298
5	3D HNCACB	0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	7.8	ambient	298
6	3D HBHA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	7.8	ambient	298
7	3D CCH-TOCSY	0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	7.8	ambient	298
8	3D HN(CA)CO	0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	7.8	ambient	298
9	(4,3)D HCCH	0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	7.8	ambient	298
10	15N,13C-simNOESY	0.8 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	7.8	ambient	298
11	2D 1H-13C HSQC	0.3 mM [U-10% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	7.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		AutoStructure

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
2	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	chemical shift assignment	XEASY		Bartels et al.
6	structure solution	PSVS		Bhattacharya and Montelione

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.