2K2C

Solution NMR structure of N-terminal domain of human pirh2. Northeast Structural Genomics Consortium (NESG) target HT2A

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	90% H2O/10% D2O	150	7	ambient	298
2	3D HNCO	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	90% H2O/10% D2O	150	7	ambient	298
3	3D CBCA(CO)NH	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	90% H2O/10% D2O	150	7	ambient	298
4	3D HBHA(CO)NH	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	90% H2O/10% D2O	150	7	ambient	298
5	3D HNCA	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	90% H2O/10% D2O	150	7	ambient	298
6	3D C(CO)NH	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	90% H2O/10% D2O	150	7	ambient	298
7	3D H(CCO)NH	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	90% H2O/10% D2O	150	7	ambient	298
8	3D HCCH-TOCSY	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	90% H2O/10% D2O	150	7	ambient	298
9	3D CCH-TOCSY	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	90% H2O/10% D2O	150	7	ambient	298
10	2D 1H-13C HSQC	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	90% H2O/10% D2O	150	7	ambient	298
11	3D 1H-15N NOESY	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	90% H2O/10% D2O	150	7	ambient	298
12	3D 1H-13C NOESY	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	90% H2O/10% D2O	150	7	ambient	298
13	3D aromatic 1H-13C NOESY	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	90% H2O/10% D2O	150	7	ambient	298
14	3D 1H-13C NOESY	1 mM [U-99% 13C; U-99% 15N] N-terminal domain of human pirh2, 50 mM sodium phosphate, 150 mM potassium chloride, 10 uM Zncl2, 0.8 mM DTT	100% D2O	150	7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
molecular dynamics		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
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	data analysis	Sparky	3.95	Goddard
3	chemical shift assignment	ABACUS		Alexander Lemak, Cherl H. Arrowsmith
4	structure solution	ABACUS		Alexander Lemak, Cherl H. Arrowsmith
5	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
7	validation	AutoStructure	2.1.0	Huang, Tejero, Powers 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.