Experiment: 1QFQ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	(1)H-(31)P-COSY	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298
2	(1)H-(13)C-CT- HSQC	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298
3	(1)H-(15)N-HSQC	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298
4	(1)H-(1)H-COSY	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298
5	(1)H-(1)H-TOCSY	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298
6	(1)H-(1)H-NOESY WITH 75 AND 150 MS MIXING TIME	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298
7	'(13)C-ED.-NOESY	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298
8	(1)H-(15)N-(1)H-NOESY-HSQC	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298
9	(1)H-(15)N-(1)H-TOCSY-HSQC	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298
10	HNHA	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298
11	(13)C-NOESY-HSQC	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298
12	HCCH-TOCSY	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298
13	HCCH-COSY	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298
14	CCH-COSY	10% H2O/90% D2O		0 mM	6.5	1.0 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DMX	750

NMR Refinement
Method	Details	Software
molecular dynamics	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	LOWEST ENERGY, AGREEMENT WITH EXPERIMENTAL DATA
Conformers Calculated Total Number	100
Conformers Submitted Total Number	29
Representative Model	1 (n/a)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	3.851	BRUNGER
2	structure solution	NDEE
3	structure solution	Xndee
4	structure solution	X-PLOR

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.