Experiment: 2WCC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N HSQC	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
2	13 HSQC	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
3	3D 15N NOESY	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
4	3D 15N TOCSY	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
5	HNCO	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
6	HNCA	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
7	HNCACB	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
8	CBCA(CO)NH	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
9	HNHB	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
10	HNHA	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
11	HNCACO	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
12	HCCH COSY	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
13	HCCH TOCSY	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
14	3D 13C EDITED NOESY	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
15	2D F1F2 13C FILTERED NOESY	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
16	2D F1 13C FILTERED NOESY	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
17	13C F1	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
18	F2 FILTERED NOESY	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15
19	13C F1 FILTERED NOESY	7% D2O 93% WATER		40 mM	7.0	1.0 atm	310.15

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	600

NMR Refinement
Method	Details	Software
MARS, QUEEN, ATNOS CANDID		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	LEAST RESTRAINT VIOLATION
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (n/a)

Additional NMR Experimental Information
Details	STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR EXPERIMENTS ON 13C 15N LABELED PROTEIN, UNLABELED DNA. INTERMOLECULAR NOES WERE MEASURED USING 13C FILTERED 2D NOESY ,13C-EDITED 3D NOESY AND 15N-EDITED 3D NOESY EXPERIMENTS

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH	2.14	SCHWIETERS, KUSZEWSKI, TJ
2	structure solution	SPARKY

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.