Experiment: 2N84

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-15N] 15N FHA domain in 50mM KpiBuffer+2mM DTT	90% H2O/10% D2O		6.23		300.15
2	2D 1H-13C HSQC aliphatic	0.6 mM [U-13C] 13C FHA domain in 50mM KpiBuffer+2mM DTT	100% D2O		6.23		300.15
3	2D 1H-1H COSY	1 mM FHA domain in 50mM KPiBuffer+2mM DTT	50 mMKPi Buffer + 2mM DTT		6.23		300.15
4	2D 1H-1H TOCSY	1 mM FHA domain in 50mM KPiBuffer+2mM DTT	50 mMKPi Buffer + 2mM DTT		6.23		300.15
5	2D 1H-1H NOESY	1 mM FHA domain in 50mM KPiBuffer+2mM DTT	50 mMKPi Buffer + 2mM DTT		6.23		300.15
6	3D CBCA(CO)NH	0.6 mM [U-13C; U-15N] 15N13C FHA domain in 50mM KPiBuffer+2mM DTT	90% H2O/10% D2O		6.23		300.15
7	3D HNCACB	0.6 mM [U-13C; U-15N] 15N13C FHA domain in 50mM KPiBuffer+2mM DTT	90% H2O/10% D2O		6.23		300.15
8	3D HBHA(CO)NH	0.6 mM [U-13C; U-15N] 15N13C FHA domain in 50mM KPiBuffer+2mM DTT	90% H2O/10% D2O		6.23		300.15
9	3D HNHA	0.6 mM [U-13C; U-15N] 15N13C FHA domain in 50mM KPiBuffer+2mM DTT	90% H2O/10% D2O		6.23		300.15
10	3D HN(CO)CA	0.6 mM [U-13C; U-15N] 15N13C FHA domain in 50mM KPiBuffer+2mM DTT	90% H2O/10% D2O		6.23		300.15
11	3D HCACO	0.6 mM [U-13C; U-15N] 15N13C FHA domain in 50mM KPiBuffer+2mM DTT	90% H2O/10% D2O		6.23		300.15
12	3D HNCO	0.6 mM [U-13C; U-15N] 15N13C FHA domain in 50mM KPiBuffer+2mM DTT	90% H2O/10% D2O		6.23		300.15
13	2D 1H-13C HSQC aromatic	0.6 mM [U-13C; U-15N] 15N13C FHA domain in 50mM KPiBuffer+2mM DTT	90% H2O/10% D2O		6.23		300.15
14	3D C(CO)NH	0.6 mM [U-13C; U-15N] 15N13C FHA domain in 50mM KPiBuffer+2mM DTT	90% H2O/10% D2O		6.23		300.15
15	3D H(CCO)NH	0.6 mM [U-13C; U-15N] 15N13C FHA domain in 50mM KPiBuffer+2mM DTT	90% H2O/10% D2O		6.23		300.15
16	3D HCCH-COSY	0.6 mM [U-13C] 13C FHA domain in 50mM KpiBuffer+2mM DTT	100% D2O		6.23		300.15
17	3D HCCH-TOCSY	0.6 mM [U-13C] 13C FHA domain in 50mM KpiBuffer+2mM DTT	100% D2O		6.23		300.15
18	3D 1H-13C NOESY aromatic	0.6 mM [U-13C] 13C FHA domain in 50mM KpiBuffer+2mM DTT	100% D2O		6.23		300.15
19	3D 1H-15N TOCSY	1 mM [U-15N] 15N FHA domain in 50mM KpiBuffer+2mM DTT	90% H2O/10% D2O		6.23		300.15
20	3D 1H-15N NOESY	1 mM [U-15N] 15N FHA domain in 50mM KpiBuffer+2mM DTT	90% H2O/10% D2O		6.23		300.15

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing, molecular dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	60
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	processing	TopSpin		Bruker Biospin
3	peak picking	CCPN		CCPN
4	chemical shift assignment	CCPN		CCPN
5	structure solution	TALOS		Cornilescu, Delaglio and Bax
6	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.