Experiment: 2JXO

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	1 mM PDZ2, HEPES, DTT, H2O, DSS	95% H2O/5% D2O	0.15	7.5	ambient	288.1
2	2D 1H-1H NOESY	1 mM PDZ2, HEPES, DTT, H2O, DSS	95% H2O/5% D2O	0.15	7.5	ambient	288.1
3	2D 1H-15N HSQC	1 mM [U-100% 15N] PDZ2, HEPES, DTT, H2O, DSS	95% H2O/5% D2O	0.15	7.5	ambient	288.1
4	3D 1H-15N NOESY	1 mM [U-100% 15N] PDZ2, HEPES, DTT, H2O, DSS	95% H2O/5% D2O	0.15	7.5	ambient	288.1
5	3D 1H-15N TOCSY	1 mM [U-100% 15N] PDZ2, HEPES, DTT, H2O, DSS	95% H2O/5% D2O	0.15	7.5	ambient	288.1
6	3D HNHA	1 mM [U-100% 15N] PDZ2, HEPES, DTT, H2O, DSS	95% H2O/5% D2O	0.15	7.5	ambient	288.1
7	3D HNCO	1 mM [U-100% 13C; U-100% 15N] PDZ2, HEPES, DTT, H2O, DSS	90% H2O/10% D2O	0.15	7.5	ambient	288.1
8	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] PDZ2, HEPES, DTT, H2O, DSS	90% H2O/10% D2O	0.15	7.5	ambient	288.1
9	3D HN(COCA)CB	1 mM [U-100% 13C; U-100% 15N] PDZ2, HEPES, DTT, H2O, DSS	90% H2O/10% D2O	0.15	7.5	ambient	288.1
10	3D HCCH-COSY	1 mM [U-100% 13C; U-100% 15N] PDZ2, HEPES, DTT, H2O, DSS	90% H2O/10% D2O	0.15	7.5	ambient	288.1
11	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] PDZ2, HEPES, DTT, H2O, DSS	90% H2O/10% D2O	0.15	7.5	ambient	288.1
12	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] PDZ2, HEPES, DTT, H2O, DSS	90% H2O/10% D2O	0.15	7.5	ambient	288.1

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		Felix

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	12
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Felix	2000	Accelrys Software Inc.
2	chemical shift calculation	Felix	2000	Accelrys Software Inc.
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard
5	data analysis	Sparky		Goddard
6	structure solution	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
7	collection	XwinNMR		Bruker Biospin
8	chemical shift calculation	XwinNMR		Bruker Biospin
9	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.