1YVC

Solution structure of the conserved protein from the gene locus MMP0076 of Methanococcus maripaludis. Northeast Structural Genomics target MrR5.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1.2mM MrR5 U-13C,15N, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM NH4OAc, 0.02% NaN3, pH 4.5	5% D2O/95% H2O	100 mM NaCl	4.5	atmospheric atm	293
2	3D_15N-separated_NOESY	1.2mM MrR5 U-13C,15N, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM NH4OAc, 0.02% NaN3, pH 4.5	5% D2O/95% H2O	100 mM NaCl	4.5	atmospheric atm	293
3	HcCH-COSY,	1.2mM MrR5 U-13C,15N, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM NH4OAc, 0.02% NaN3, pH 4.5	5% D2O/95% H2O	100 mM NaCl	4.5	atmospheric atm	293
4	Hi-Res CH-HSQC(st. Me assign), HNHA, HetNOE	1.1mM MrR5 U-15N, 5%13C, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM NH4OAc, 0.02% NaN3, pH 4.5	5% D2O/95% H2O	100 mM NaCl	4.5	atmospheric atm	293
5	TR backbone, H,C_TOCSYs, NH-HSQC	1.2mM MrR5 U-13C,15N, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM NH4OAc, 0.02% NaN3, pH 4.5	5% D2O/95% H2O	100 mM NaCl	4.5	atmospheric atm	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	AVANCE	500

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	56
Conformers Submitted Total Number	10
Representative Model	1 (lowest target function)

Additional NMR Experimental Information
Details	CS assign: AutoAssign (bb), HcCH-cosy + TOCSYs (sc), AutoStructure (noe), Hyper (Dihe), Dyana,Xplor,CNS(imp. H2O) (sim. annealing) AutoQF quality factor calc.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.1	Varian
2	collection	XwinNMR	3.5	Bruker Biospin
3	processing	NMRPipe	2.1	Delaglio (NIH)
4	data analysis	Sparky	3.91	Goddard (UCSF)
5	data analysis	AutoAssign	1.15.1	Zimmerman (Rutgers)
6	structure solution	AutoStructure	2.1.0	Huang (Rutgers)
7	refinement	AutoStructure	2.1.0	Huang (Rutgers)

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.