Experiment: 2VRG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N HSQC	90% WATER, 10% D2O		1 MM MES mM	6.0	1 atm	298.0
2	13C HSQC	90% WATER, 10% D2O		1 MM MES mM	6.0	1 atm	298.0
3	3D HNCO	90% WATER, 10% D2O		1 MM MES mM	6.0	1 atm	298.0
4	3D CBCANH	90% WATER, 10% D2O		1 MM MES mM	6.0	1 atm	298.0
5	3D CBCA(CO)NH	90% WATER, 10% D2O		1 MM MES mM	6.0	1 atm	298.0
6	3D 15N-EDITED TOCSY- HSQC	90% WATER, 10% D2O		1 MM MES mM	6.0	1 atm	298.0
7	3D 15N-EDITED NOESY- HSQC	90% WATER, 10% D2O		1 MM MES mM	6.0	1 atm	298.0
8	3D HCCH-COSY	90% WATER, 10% D2O		1 MM MES mM	6.0	1 atm	298.0
9	3D 13C- EDITED NOESY	90% WATER, 10% D2O		1 MM MES mM	6.0	1 atm	298.0
10	2D (HB)CB(CGCDCE)HE	90% WATER, 10% D2O		1 MM MES mM	6.0	1 atm	298.0
11	3D 15N-EDITED NOESY-HSQC	90% WATER, 10% D2O		1 MM MES mM	6.0	1 atm	298.0
12	3D 13C-EDITED NOESY	90% WATER, 10% D2O		1 MM MES mM	6.0	1 atm	298.0

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800
2	Varian	INOVA	900

NMR Refinement
Method	Details	Software
AB INITIO SIMULATED ANNEALING IN ARIA2	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE	ARIA

NMR Ensemble Information
Conformer Selection Criteria	TOTAL ENERGY AND RESTRAINT VIOLATION STATISTICS
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	2 (n/a)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY ON 13C, 15N-LABELED MCFD2

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	ARIA		NILGES, RIEPING, HABECK, BARDIAUX, BERNARD, MALLIAVIN
2	structure solution	NMRPipe
3	structure solution	CcpNmr Analysis	ANALYSIS
4	structure solution	TALOS
5	structure solution	ARIA

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.