Experiment: 5N6R

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 600
2	2D 1H-13C HSQC aliphatic	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 600
3	2D 1H-13C HSQC aromatic	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 900
4	3D HNCO	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 600
11	3D HN(CA)CO	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 600
5	3D HNCACB	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 600
12	3D HN(COCA)CB	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 600
8	3D CCH-TOCSY	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 600
13	3D (H)CC(CO)NH-TOCSY	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 600
14	3D H(CCCO)NH-TOCSY	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 600
6	3D HN(CA)HA	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 950
7	3D 1H-13C NOESY	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 950
10	3D 1H-15N NOESY	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 800
15	2D 1H-13C HSQC aromatic	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 600
16	2D 1H-13C HSQC aromatic	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 600
17	2D 1H-1H COSY	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 700
18	2D 1H-1H TOCSY	0.85 mM [U-13C; U-15N] DH	90% H2O/10% D2O	0.05 M	7.0	AMBIENT Pa	303	Bruker AVANCE 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	700
3	Bruker	AVANCE	800
4	Bruker	AVANCE	900
5	Bruker	AVANCE	950

NMR Refinement
Method	Details	Software
TORSION ANGLE DYNAMICS ONFORMERS, NUMBER CALCULATED : NULL		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	NULL

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure calculation	CYANA		Guntert P.
2	chemical shift assignment	Sparky		Goddard
3	chemical shift assignment	FLYA		Guntert P.
4	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 R01GM157729.