1NR3 | pdb_00001nr3

SOLUTION STRUCTURE OF THE PROTEIN MTH0916: THE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET TT212

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1mM TT212 U-15N, 13C, 450mM NaCl, 10mM DTT, 20mM ZnCl2, 0.01% AZIDE	95% H2O/5% D2O		6.5	ambient	298
2	3D_15N-separated_NOESY	1mM TT212 U-15N, 13C, 450mM NaCl, 10mM DTT, 20mM ZnCl2, 0.01% AZIDE	95% H2O/5% D2O		6.5	ambient	298
3	HNHA	1mM TT212 U-15N, 13C, 450mM NaCl, 10mM DTT, 20mM ZnCl2, 0.01% AZIDE	95% H2O/5% D2O		6.5	ambient	298
4	3D HNCACB	1mM TT212 U-15N, 13C, 450mM NaCl, 10mM DTT, 20mM ZnCl2, 0.01% AZIDE	95% H2O/5% D2O		6.5	ambient	298
5	3D_RD_HCCHTOCSY	1mM TT212 U-15N, 13C, 450mM NaCl, 10mM DTT, 20mM ZnCl2, 0.01% AZIDE	95% H2O/5% D2O		6.5	ambient	298
6	3D_RD_HCCHCOSY	1mM TT212 U-15N, 13C, 450mM NaCl, 10mM DTT, 20mM ZnCl2, 0.01% AZIDE	95% H2O/5% D2O		6.5	ambient	298
7	3D_CACBCONH	1mM TT212 U-15N, 13C, 450mM NaCl, 10mM DTT, 20mM ZnCl2, 0.01% AZIDE	95% H2O/5% D2O		6.5	ambient	298
8	3D_RD_HNNCAHA	1mM TT212 U-15N, 13C, 450mM NaCl, 10mM DTT, 20mM ZnCl2, 0.01% AZIDE	95% H2O/5% D2O		6.5	ambient	298
9	3D_RD_HABCABCONHN	1mM TT212 U-15N, 13C, 450mM NaCl, 10mM DTT, 20mM ZnCl2, 0.01% AZIDE	95% H2O/5% D2O		6.5	ambient	298
10	2D_RD_H-TOCSY-relayed-HCH-COSY	1mM TT212 U-15N, 13C, 450mM NaCl, 10mM DTT, 20mM ZnCl2, 0.01% AZIDE	95% H2O/5% D2O		6.5	ambient	298

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

NMR Refinement
Method	Details	Software
TORSION ANGLE DYNAMICS, SIMULATED ANNEALING	THE CALCULATION WAS PERFORMED BY TORSION ANGLE DYNAMICS USING DYANA. CYANA WAS USED TO HELP IN THE IDENTIFICATION OF AMBIGUOUS NOE ASSIGNMENTS.	DYANA

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

Additional NMR Experimental Information
Details	This structure was determined using RD techniques.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	DYANA	1.5	GUNTERT, P.
2	refinement	CYANA	1.0.3	GUNTERT, P.
3	processing	PROSA	6.0	GUNTERT, P.
4	data analysis	XEASY	1.3.13	BARTELS, C.

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.