2KP7

Solution NMR structure of the Mus81 N-terminal HhH. Northeast Structural Genomics Consortium target MmT1A

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D CBCA(CO)NH	1.0 mM [U-100% 13C; U-100% 15N] Mus81 NTD, 25 mM sodium phosphate, 500 mM sodium chloride, 2 mM DTT, 2 mM benzamidine, 0.5 mM PMSF, 0.5 mM EDTA, 0.5 mM TCEP	90% H2O/10% D2O	500	7.0	ambient	298
2	3D C(CO)NH	1.0 mM [U-100% 13C; U-100% 15N] Mus81 NTD, 25 mM sodium phosphate, 500 mM sodium chloride, 2 mM DTT, 2 mM benzamidine, 0.5 mM PMSF, 0.5 mM EDTA, 0.5 mM TCEP	90% H2O/10% D2O	500	7.0	ambient	298
3	3D HNCO	1.0 mM [U-100% 13C; U-100% 15N] Mus81 NTD, 25 mM sodium phosphate, 500 mM sodium chloride, 2 mM DTT, 2 mM benzamidine, 0.5 mM PMSF, 0.5 mM EDTA, 0.5 mM TCEP	90% H2O/10% D2O	500	7.0	ambient	298
4	3D HNCACB	1.0 mM [U-100% 13C; U-100% 15N] Mus81 NTD, 25 mM sodium phosphate, 500 mM sodium chloride, 2 mM DTT, 2 mM benzamidine, 0.5 mM PMSF, 0.5 mM EDTA, 0.5 mM TCEP	90% H2O/10% D2O	500	7.0	ambient	298
5	3D HBHA(CO)NH	1.0 mM [U-100% 13C; U-100% 15N] Mus81 NTD, 25 mM sodium phosphate, 500 mM sodium chloride, 2 mM DTT, 2 mM benzamidine, 0.5 mM PMSF, 0.5 mM EDTA, 0.5 mM TCEP	90% H2O/10% D2O	500	7.0	ambient	298
6	3D H(CCO)NH	1.0 mM [U-100% 13C; U-100% 15N] Mus81 NTD, 25 mM sodium phosphate, 500 mM sodium chloride, 2 mM DTT, 2 mM benzamidine, 0.5 mM PMSF, 0.5 mM EDTA, 0.5 mM TCEP	90% H2O/10% D2O	500	7.0	ambient	298
7	3D 1H-15N NOESY	1.0 mM [U-100% 13C; U-100% 15N] Mus81 NTD, 25 mM sodium phosphate, 500 mM sodium chloride, 2 mM DTT, 2 mM benzamidine, 0.5 mM PMSF, 0.5 mM EDTA, 0.5 mM TCEP	90% H2O/10% D2O	500	7.0	ambient	298
8	3D CCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] Mus81 NTD, 25 mM sodium phosphate, 500 mM sodium chloride, 2 mM benzamidine, 2 mM DTT, 0.5 mM EDTA, 0.5 mM PMSF, 0.5 mM TCEP	100% D2O	500	7.0	ambient	298
9	3D HCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] Mus81 NTD, 25 mM sodium phosphate, 500 mM sodium chloride, 2 mM benzamidine, 2 mM DTT, 0.5 mM EDTA, 0.5 mM PMSF, 0.5 mM TCEP	100% D2O	500	7.0	ambient	298
10	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] Mus81 NTD, 25 mM sodium phosphate, 500 mM sodium chloride, 2 mM benzamidine, 2 mM DTT, 0.5 mM EDTA, 0.5 mM PMSF, 0.5 mM TCEP	100% D2O	500	7.0	ambient	298
11	3D 1H-13C NOESY aro	1 mM [U-100% 13C; U-100% 15N] Mus81 NTD, 25 mM sodium phosphate, 500 mM sodium chloride, 2 mM benzamidine, 2 mM DTT, 0.5 mM EDTA, 0.5 mM PMSF, 0.5 mM TCEP	100% D2O	500	7.0	ambient	298
12	CB-HD	1 mM [U-100% 13C; U-100% 15N] Mus81 NTD, 25 mM sodium phosphate, 500 mM sodium chloride, 2 mM benzamidine, 2 mM DTT, 0.5 mM EDTA, 0.5 mM PMSF, 0.5 mM TCEP	100% D2O	500	7.0	ambient	298
13	CB-HE	1 mM [U-100% 13C; U-100% 15N] Mus81 NTD, 25 mM sodium phosphate, 500 mM sodium chloride, 2 mM benzamidine, 2 mM DTT, 0.5 mM EDTA, 0.5 mM PMSF, 0.5 mM TCEP	100% D2O	500	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Bruker	AVANCE	800
3	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.3	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	processing	MDDGUI	1.0	Gutmanas and Arrowsmith
3	chemical shift assignment	XEASY		Bartels et al.
4	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
5	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
6	nmr structure quality assessment	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.