5NR6

NMR structure and 1H, 13C and 15N signal assignments for Dictyostelium discoidans MATB protein S71A mutant

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	600 uM [U-15N] MATB, 25 mM sodium phosphate, 100 mM sodium chloride, 50 uM EDTA	95% H2O/5% D2O	100mM NaCl, 25mM Na3PO4	6.0	1 atm	274	Bruker Avance 800
2	2D 1H-13C HSQC	600 uM [U-13C; U-15N] MATB, 25 mM sodium phosphate, 100 mM sodium chloride, 50 uM EDTA	95% H2O/5% D2O	100mM NaCl, 25mM Na3PO4	6.0	1 atm	274	Bruker Avance 800
3	2D 1H-13C HSQC aliphatic	600 uM [U-13C; U-15N] MATB, 25 mM sodium phosphate, 100 mM sodium chloride, 50 uM EDTA	95% H2O/5% D2O	100mM NaCl, 25mM Na3PO4	6.0	1 atm	274	Bruker Avance 800
4	3D HNCACB	600 uM [U-13C; U-15N] MATB, 25 mM sodium phosphate, 100 mM sodium chloride, 50 uM EDTA	95% H2O/5% D2O	100mM NaCl, 25mM Na3PO4	6.0	1 atm	274	Bruker DMX 600
5	3D CBCA(CO)NH	600 uM [U-13C; U-15N] MATB, 25 mM sodium phosphate, 100 mM sodium chloride, 50 uM EDTA	95% H2O/5% D2O	100mM NaCl, 25mM Na3PO4	6.0	1 atm	274	Bruker DMX 600
6	3D HNHAHB	600 uM [U-13C; U-15N] MATB, 25 mM sodium phosphate, 100 mM sodium chloride, 50 uM EDTA	95% H2O/5% D2O	100mM NaCl, 25mM Na3PO4	6.0	1 atm	274	Bruker DMX 600
7	3D HBHA(CO)NH	600 uM [U-13C; U-15N] MATB, 25 mM sodium phosphate, 100 mM sodium chloride, 50 uM EDTA	95% H2O/5% D2O	100mM NaCl, 25mM Na3PO4	6.0	1 atm	274	Bruker DMX 600
8	3D [1H-13C-1H] HCCH-TOCSY	600 uM [U-13C; U-15N] MATB, 25 mM sodium phosphate, 100 mM sodium chloride, 50 uM EDTA	95% H2O/5% D2O	100mM NaCl, 25mM Na3PO4	6.0	1 atm	274	Bruker DMX 600
9	3D [13C-13C-1H] HCCH-TOCSY	600 uM [U-13C; U-15N] MATB, 25 mM sodium phosphate, 100 mM sodium chloride, 50 uM EDTA	95% H2O/5% D2O	100mM NaCl, 25mM Na3PO4	6.0	1 atm	274	Bruker DMX 600
10	3D [1H-13C-1H] HCCH-COSY	600 uM [U-13C; U-15N] MATB, 25 mM sodium phosphate, 100 mM sodium chloride, 50 uM EDTA	95% H2O/5% D2O	100mM NaCl, 25mM Na3PO4	6.0	1 atm	274	Bruker DMX 600
11	3D 1H-15N NOESY (mix. time 150ms)	600 uM [U-13C; U-15N] MATB, 25 mM sodium phosphate, 100 mM sodium chloride, 50 uM EDTA	95% H2O/5% D2O	100mM NaCl, 25mM Na3PO4	6.0	1 atm	274	Bruker DMX 600
12	3D 1H-13C NOESY aliphatic (mix. time 150ms)	600 uM [U-13C; U-15N] MATB, 25 mM sodium phosphate, 100 mM sodium chloride, 50 uM EDTA	95% H2O/5% D2O	100mM NaCl, 25mM Na3PO4	6.0	1 atm	274	Bruker DMX 600
13	3D 1H-13C NOESY aromatic (mix. time 150ms)	600 uM [U-13C; U-15N] MATB, 25 mM sodium phosphate, 100 mM sodium chloride, 50 uM EDTA	95% H2O/5% D2O	100mM NaCl, 25mM Na3PO4	6.0	1 atm	274	Bruker DMX 600

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

NMR Refinement
Method	Details	Software
simulated annealing		UNIO
simulated annealing		Xplor-NIH
molecular dynamics		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	30
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	TopSpin	3.1 and 3.2	Bruker Biospin
2	chemical shift assignment	CcpNmr Analysis	2.4	CCPN
3	structure calculation	UNIO	2.0.3	Herrmann
4	structure calculation	Xplor-NIH	2.28	Schwieters, Kuszewski, Tjandra and Clore
5	refinement	Amber	11	Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman

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.