Experiment: 2LFR

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.6 MM [U-100% 13C U-100% 15N] HAMP-DHP, 12 MM PHOSPHATE BUFFER, 138 MM SODIUM CHLORIDE, 90% H2O/ 10% D2O	90% H2O/10% D2O	0.150	7.1	AMBIENT	308
2	3D HNCA	0.6 MM [U-100% 13C U-100% 15N] HAMP-DHP, 12 MM PHOSPHATE BUFFER, 138 MM SODIUM CHLORIDE, 90% H2O/ 10% D2O	90% H2O/10% D2O	0.150	7.1	AMBIENT	308
3	3D CBCA(CO)NH	0.6 MM [U-100% 13C U-100% 15N] HAMP-DHP, 12 MM PHOSPHATE BUFFER, 138 MM SODIUM CHLORIDE, 90% H2O/ 10% D2O	90% H2O/10% D2O	0.150	7.1	AMBIENT	308
4	3D CCH-TOCSY	0.6 MM [U-100% 13C U-100% 15N] HAMP-DHP, 12 MM PHOSPHATE BUFFER, 138 MM SODIUM CHLORIDE, 90% H2O/ 10% D2O	90% H2O/10% D2O	0.150	7.1	AMBIENT	308
5	3D 1H-15N NOESY	0.6 MM [U-100% 15N] HAMP-DHP, 12 MM PHOSPHATE BUFFER, 138 MM SODIUM CHLORIDE	90% H2O/10% D2O	0.150	7.1	AMBIENT	308
6	3D NNH NOESY	0.6 MM [U-100% 15N] HAMP-DHP, 12 MM PHOSPHATE BUFFER, 138 MM SODIUM CHLORIDE	90% H2O/10% D2O	0.150	7.1	AMBIENT	308
7	3D 1H-13C NOESY	0.6 MM [U-100% 13C U-100% 15N] HAMP-DHP, 12 MM PHOSPHATE BUFFER, 138 MM SODIUM CHLORIDE, 90% H2O/ 10% D2O	90% H2O/10% D2O	0.150	7.1	AMBIENT	308
8	3D CNH NOESY	0.6 MM [U-100% 13C U-100% 15N] HAMP-DHP, 12 MM PHOSPHATE BUFFER, 138 MM SODIUM CHLORIDE, 90% H2O/ 10% D2O	90% H2O/10% D2O	0.150	7.1	AMBIENT	308
9	3D CCH NOESY	0.6 MM [U-100% 13C U-100% 15N] HAMP-DHP, 12 MM PHOSPHATE BUFFER, 138 MM SODIUM CHLORIDE, 90% H2O/ 10% D2O	90% H2O/10% D2O	0.150	7.1	AMBIENT	308
10	2D 12C FILTERED/13C EDITED NOESY	0.6 MM [U-100% 13C U-100% 15N] HAMP-DHP, 12 MM PHOSPHATE BUFFER, 138 MM SODIUM CHLORIDE, 90% H2O/ 10% D2O	90% H2O/10% D2O	0.150	7.1	AMBIENT	308
11	2D 12C/14N FILTERED 1H-1H NOESY	0.6 MM [U-100% 15N] HAMP-DHP, 12 MM PHOSPHATE BUFFER, 138 MM SODIUM CHLORIDE	90% H2O/10% D2O	0.150	7.1	AMBIENT	308
12	3D HNHA	0.6 MM [U-100% 15N] HAMP-DHP, 12 MM PHOSPHATE BUFFER, 138 MM SODIUM CHLORIDE	90% H2O/10% D2O	0.150	7.1	AMBIENT	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE III	800
3	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing	NON-BONDED POTENTIAL SUPPLEMENTED WITH CONFORMATIONAL DATABASE POTENTIAL	X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	18
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH	2.21	Schwieters, Kuszewski, Tjandra and Clore
2	structure solution	TopSpin		Bruker Biospin
3	structure solution	Sparky		Goddard
4	structure solution	X-PLOR NIH	2.21	Schwieters, Kuszewski, Tjandra and Clore

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.