Experiment: 6GQ9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700
2	2D 1H-13C HSQC	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 1000
3	3D HNCO	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700
4	3D HNCA	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700
5	3D HNCACB	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700
6	3D HN(CO)CA	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700
7	3D HN(COCA)CB	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700
8	3D 1H-15N NOESY	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 1000
9	3D (H)NNH NOESY HSQC	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700
10	3D 1H-13C NOESY	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 1000
11	3D C(CO)NH	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700
12	3D HCCH-TOCSY	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700
13	3D CCH-TOCSY	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700
14	3D HBHA(CO)NH	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700
15	3D (H)CCH-NOESY HSQC	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700
16	2D 1H-13C HSQC aromatic	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700
17	3D 1H-13C NOESY aromatic	0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate	90% H2O/10% D2O	10 mM sodium phosphate mM	7.0	1 atm	298	Bruker Avance 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	700
2	Bruker	Avance	1000

NMR Refinement
Method	Details	Software
simulated annealing		Xplor-NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	240
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	NMRView		Johnson, One Moon Scientific
2	structure calculation	Xplor-NIH		Schwieters, Kuszewski, Tjandra and Clore
3	collection	TopSpin		Bruker Biospin

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.