Experiment: 4CA9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D	95% WATER/5% D2O, 25MM MGCL2, 20MM SODIUM PHOSPHATE BUFFER PH 6.0		50 mM	6.0	1.0 atm	298.0
2	S2_CNOE	95% WATER/5% D2O, 25MM MGCL2, 20MM SODIUM PHOSPHATE BUFFER PH 6.0		50 mM	6.0	1.0 atm	298.0
3	S3_NNOE	95% WATER/5% D2O, 25MM MGCL2, 20MM SODIUM PHOSPHATE BUFFER PH 6.0		50 mM	6.0	1.0 atm	298.0
4	C13_D2O	95% WATER/5% D2O, 25MM MGCL2, 20MM SODIUM PHOSPHATE BUFFER PH 6.0		50 mM	6.0	1.0 atm	298.0
5	M0	95% WATER/5% D2O, 25MM MGCL2, 20MM SODIUM PHOSPHATE BUFFER PH 6.0		50 mM	6.0	1.0 atm	298.0
6	N15	95% WATER/5% D2O, 25MM MGCL2, 20MM SODIUM PHOSPHATE BUFFER PH 6.0		50 mM	6.0	1.0 atm	298.0
7	NOE2H15N	95% WATER/5% D2O, 25MM MGCL2, 20MM SODIUM PHOSPHATE BUFFER PH 6.0		50 mM	6.0	1.0 atm	298.0

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

NMR Refinement
Method	Details	Software
ARIA	REFINEMENT IN EXPLICIT WATER	ARIA

NMR Ensemble Information
Conformer Selection Criteria	LOWEST ERNERGY
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20

Additional NMR Experimental Information
Details	TWO ITERATIONS WITH 100 STRUCTURES. 20 BEST CHOSEN FOR WATER REFINEMENT. STRUCTURES CREATED BY ARIA2, RUN 62, WATER REFINEMENT.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	ARIA		RIEPING ET AL
2	structure solution	NMRView	ANY
3	structure solution	CcpNmr Analysis	2.2
4	structure solution	ARIA	2.1
5	structure solution	NMRDraw	ANY
6	structure solution	CcpNmr Analysis	2.0
7	structure solution	DANGLE	1.1
8	structure solution	NMRPipe	ANY

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.