Experiment: 2MBG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N-TROSY	0.7 mM [U-100% 15N] RLIP76-GAP-GBD, 20 mM TRIS, 100 mM sodium chloride, 0.05 % sodium azide, 5 mM DTT, 90 % H20, 10 % D20	90% H2O/10% D2O		7.9	1 atm	298
2	3D HNCA	0.4 mM [U-100% 13C; U-100% 15N; U-80% 2H] RLIP76-GAP-GBD, 20 mM TRIS, 100 mM sodium chloride, 0.05 % sodium azide, 5 mM DTT, 90 % H20, 10 % D20	90% H2O/10% D2O		7.9	1 atm	298
3	3D HN(CO)CA	0.4 mM [U-100% 13C; U-100% 15N; U-80% 2H] RLIP76-GAP-GBD, 20 mM TRIS, 100 mM sodium chloride, 0.05 % sodium azide, 5 mM DTT, 90 % H20, 10 % D20	90% H2O/10% D2O		7.9	1 atm	298
4	3D HNCACB	0.4 mM [U-100% 13C; U-100% 15N; U-80% 2H] RLIP76-GAP-GBD, 20 mM TRIS, 100 mM sodium chloride, 0.05 % sodium azide, 5 mM DTT, 90 % H20, 10 % D20	90% H2O/10% D2O		7.9	1 atm	298
5	3D HN(COCA)CB	0.4 mM [U-100% 13C; U-100% 15N; U-80% 2H] RLIP76-GAP-GBD, 20 mM TRIS, 100 mM sodium chloride, 0.05 % sodium azide, 5 mM DTT, 90 % H20, 10 % D20	90% H2O/10% D2O		7.9	1 atm	298
6	3D HNCO	0.4 mM [U-100% 13C; U-100% 15N; U-80% 2H] RLIP76-GAP-GBD, 20 mM TRIS, 100 mM sodium chloride, 0.05 % sodium azide, 5 mM DTT, 90 % H20, 10 % D20	90% H2O/10% D2O		7.9	1 atm	298
7	3D 1H-15N NOESY	0.7 mM [U-100% 15N] RLIP76-GAP-GBD, 20 mM TRIS, 100 mM sodium chloride, 0.05 % sodium azide, 5 mM DTT, 90 % H20, 10 % D20	90% H2O/10% D2O		7.9	1 atm	298
8	3D HBHA(CBCACO)NH	0.6 mM [U-100% 13C; U-100% 15N] RLIP76-GAP-GBD, 20 mM TRIS, 100 mM sodium chloride, 0.05 % sodium azide, 5 mM DTT, 90 % H20, 10 % D20	90% H2O/10% D2O		7.9	1 atm	298
9	3D HCCH-TOCSY	0.6 mM [U-100% 13C; U-100% 15N] RLIP76-GAP-GBD, 20 mM TRIS, 100 mM sodium chloride, 0.05 % sodium azide, 5 mM DTT, 90 % H20, 10 % D20	90% H2O/10% D2O		7.9	1 atm	298
10	3D HCCH-TOCSY	0.6 mM [U-100% 13C; U-100% 15N] RLIP76-GAP-GBD, 20 mM TRIS, 100 mM sodium chloride, 0.05 % sodium azide, 5 mM DTT, 90 % H20, 10 % D20	90% H2O/10% D2O		7.9	1 atm	298
11	3D 1H-13C NOESY	0.6 mM [U-100% 13C; U-100% 15N] RLIP76-GAP-GBD, 20 mM TRIS, 100 mM sodium chloride, 0.05 % sodium azide, 5 mM DTT, 90 % H20, 10 % D20	90% H2O/10% D2O		7.9	1 atm	298
12	2D 1H-13C HSQC	0.6 mM [U-100% 13C; U-100% 15N] RLIP76-GAP-GBD, 20 mM TRIS, 100 mM sodium chloride, 0.05 % sodium azide, 5 mM DTT, 90 % H20, 10 % D20	90% H2O/10% D2O		7.9	1 atm	298
13	3D HCCH-COSY	0.6 mM [U-100% 13C; U-100% 15N] RLIP76-GAP-GBD, 20 mM TRIS, 100 mM sodium chloride, 0.05 % sodium azide, 5 mM DTT, 90 % H20, 10 % D20	90% H2O/10% D2O		7.9	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	800

NMR Refinement
Method	Details	Software
simulated annealing	ARIA based water refinement	Azara

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	35
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Azara		Boucher
2	chemical shift assignment	CCPN-Analysis		(CCPN)- Vranken et al.
3	refinement	CNS

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.