Experiment: 2XV9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 15N NOESY-HSQC	90% H2O/10% D2O		100.0	7.0	1.0 atm	308.0
2	13C HSQC	90% H2O/10% D2O		100.0	7.0	1.0 atm	308.0
3	15N HSQC	90% H2O/10% D2O		100.0	7.0	1.0 atm	308.0
4	3D 13C NOESY-HSQC	90% H2O/10% D2O		100.0	7.0	1.0 atm	308.0
5	HCCH-TOCSY	90% H2O/10% D2O		100.0	7.0	1.0 atm	308.0
6	CCONH	90% H2O/10% D2O		100.0	7.0	1.0 atm	308.0
7	HNCACB	90% H2O/10% D2O		100.0	7.0	1.0 atm	308.0
8	HCCCONH	90% H2O/10% D2O		100.0	7.0	1.0 atm	308.0

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

NMR Refinement
Method	Details	Software
DEFAULT	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.	ARIA2.3/CNS

NMR Ensemble Information
Conformer Selection Criteria	EXPERIMENTALLY DERIVED RESTRAINT ENERGY
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	11 (n/a)

Additional NMR Experimental Information
Details	STRUCTURES CREATED BY ARIA2, FROM DATA RECORDED USING 15N AND 15N,13C LABELLED ABA-1A.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	ARIA2.3/CNS		NILGES M, BRUNGER AT
2	structure solution	DANGLE	1.1
3	structure solution	CcpNmr Analysis	2.1
4	structure solution	CNS	1.21
5	structure solution	ARIA	2.3
6	structure solution	ANSIG
7	structure solution	PALES	1

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.