Experiment: 6F0Y

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.5 mM [U-99% 13C; U-99% 15N] Histone chaperone Asf1, 3 mM histone acetyltransferase Rtt109 C-terminus	90% H2O/10% D2O	150 mM	6.2	ambient Pa	298	Bruker Avance III HD 850
2	3D HCCH-TOCSY	0.5 mM [U-99% 13C; U-99% 15N] Histone chaperone Asf1, 3 mM histone acetyltransferase Rtt109 C-terminus	90% H2O/10% D2O	150 mM	6.2	ambient Pa	298	Bruker Avance III HD 850
3	(HB)CB(CGCD)HD	0.5 mM [U-99% 13C; U-99% 15N] Histone chaperone Asf1, 3 mM histone acetyltransferase Rtt109 C-terminus	90% H2O/10% D2O	150 mM	6.2	ambient Pa	298	Bruker Avance III HD 850
4	3D 1H-15N NOESY	0.5 mM [U-99% 13C; U-99% 15N] Histone chaperone Asf1, 3 mM histone acetyltransferase Rtt109 C-terminus	90% H2O/10% D2O	150 mM	6.2	ambient Pa	298	Bruker Avance III HD 850
5	3D 1H-13C NOESY	0.5 mM [U-99% 13C; U-99% 15N] Histone chaperone Asf1, 3 mM histone acetyltransferase Rtt109 C-terminus	90% H2O/10% D2O	150 mM	6.2	ambient Pa	298	Bruker Avance III HD 850
6	3D 13C,15N filtered 1H-13C NOESY	0.5 mM [U-99% 13C; U-99% 15N] Histone chaperone Asf1, 3 mM histone acetyltransferase Rtt109 C-terminus	90% H2O/10% D2O	150 mM	6.2	ambient Pa	298	Bruker Avance III HD 850
7	2D 1H-15N HSQC	0.15 mM [U-99% 13C; U-99% 15N] Histone chaperone Asf1, 0.5 mM histone acetyltransferase Rtt109 C-terminus	100% D2O	150 mM	6.2	ambient Pa	298	Bruker Avance III HD 850
8	2D 1H-15N HSQC	0.5 mM [U-99% 13C; U-99% 15N] Histone chaperone Asf1, 3 mM histone acetyltransferase Rtt109 C-terminus	90% H2O/10% D2O	150 mM	6.2	ambient Pa	298	Bruker Avance III HD 600
9	2D 1H-15N HSQC	0.5 mM [U-99% 13C; U-99% 15N] Histone chaperone Asf1, 3 mM histone acetyltransferase Rtt109 C-terminus	90% H2O/10% D2O	150 mM	6.2	ambient Pa	298	Bruker Avance III HD 600
10	2D 1H-15N TROSY-HSQC	0.5 mM [U-99% 13C; U-99% 15N] Histone chaperone Asf1, 3 mM histone acetyltransferase Rtt109 C-terminus	90% H2O/10% D2O	150 mM	6.2	ambient Pa	298	Bruker Avance III HD 600
11	2D 1H-15N TROSY-HSQC	0.5 mM [U-99% 13C; U-99% 15N] Histone chaperone Asf1, 3 mM histone acetyltransferase Rtt109 C-terminus	90% H2O/10% D2O	150 mM	6.2	ambient Pa	298	Bruker Avance III HD 600
12	2D 1H-1H TOCSY	0.5 mM [U-99% 13C; U-99% 15N; U-99% 2D] Histone chaperone ASF1, 0.15 mM histone acetyltransferase Rtt109 C-terminus	90% H2O/10% D2O	150 mM	6.2	ambient Pa	298	Bruker Avance III HD 850
13	2D 1H-1H NOESY	0.5 mM [U-99% 13C; U-99% 15N; U-99% 2D] Histone chaperone ASF1, 0.15 mM histone acetyltransferase Rtt109 C-terminus	90% H2O/10% D2O	150 mM	6.2	ambient Pa	298	Bruker Avance III HD 850

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance III HD	850
2	Bruker	Avance III HD	600

NMR Refinement
Method	Details	Software
simulated annealing		CNS
torsion angle dynamics		CNS
molecular dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (medoid)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3.2	Bruker Biospin
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	peak picking	CcpNmr Analysis	2.4.2	CCPN
2	chemical shift assignment	CcpNmr Analysis	2.4.2	CCPN
3	structure calculation	CNS	1.21	Brunger, Adams, Clore, Delano, Gros, Grosse-Kunstleve, Jiang, Kuszewski, Nilges, Pannu, Read, Rice, Simonson, Warren
4	structure calculation	ARIA	2.3	W. Rieping, M. Habeck, B. Bardiaux, A. Bernard, T.E. Malliavin, M. Nilges
7	data analysis	PALES		M. Zweckstetter
8	data analysis	TALOS-N		Y. Shen, A. Bax
9	structure calculation	CNS	1.21	Brunger, Adams, Clore, Delano, Gros, Grosse-Kunstleve, Jiang, Kuszewski, Nilges, Pannu, Read, Rice, Simonson, Warren
10	structure calculation	CNS	1.21	Brunger, Adams, Clore, Delano, Gros, Grosse-Kunstleve, Jiang, Kuszewski, Nilges, Pannu, Read, Rice, Simonson, Warren

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 R01GM133198.