Experiment: 5J8T

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
2	2D 1H-13C HSQC	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
3	2D 1H-1H TOCSY	0.5 mM Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
4	2D 1H-1H NOESY	0.5 mM Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
5	3D HNCO	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
6	3D HNCOi	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
7	3D HNCA	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
8	3D HNCAi	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
9	3D HNCACB	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
10	3D CBCA(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
11	3D H(CCCO)NH	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
12	3D (H)CC(CO)NH	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
13	3D HCCH-TOCSY	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
14	3D HCCH-TOCSY	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
15	3D H(NCOCA)NH	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800
16	3D (H)N(COCA)NH	0.5 mM [U-99% 13C; U-99% 15N] Excalibur domain of CbpL, 3 mM CaCl2, 1 % DSS	90% H2O/10% D2O	unknown	5.5	unknown atm	298.15	Bruker AVANCE 800

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

NMR Refinement
Method	Details	Software
molecular dynamics	the 20 conformers with the lowest targer funciotn values fo CYANA calculation were selected for further refinement and minimized with amber 9.0 using Gibbs-Boltzman continuum solvation model	Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	processing	TopSpin	2.1	Bruker Biospin
3	processing	NMRPipe	3.0	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	Sparky	3.113	Goddard
5	peak picking	Sparky	3.113	Goddard
6	data analysis	NMRView	5.0.20	Johnson, One Moon Scientific
7	structure calculation	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
8	refinement	Amber	9.0	Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman

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.