6XRY

Intrinsically disordered bacterial polar organizing protein Z, PopZ, interacts with protein binding partners through an N-terminal Molecular Recognition Feature

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	913 uM [U-99% 13C; U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1.0 atm	298	Bruker AVANCE III 800
2	3D HNCO	913 uM [U-99% 13C; U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1.0 atm	298	Bruker AVANCE III 800
3	3D HN(CA)CO	913 uM [U-99% 13C; U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1.0 atm	298	Bruker AVANCE III 800
4	3D HNCA	913 uM [U-99% 13C; U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1.0 atm	298	Bruker AVANCE III 800
5	3D HN(CO)CA	913 uM [U-99% 13C; U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1.0 atm	298	Bruker AVANCE III 800
6	3D HNCACB	913 uM [U-99% 13C; U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1.0 atm	298	Bruker AVANCE III 800
7	3D CBCA(CO)NH	913 uM [U-99% 13C; U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1.0 atm	298	Bruker AVANCE III 800
8	3D C(CO)NH	913 uM [U-99% 13C; U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1.0 atm	298	Bruker AVANCE III 800
9	3D HBHA(CO)NH	913 uM [U-99% 13C; U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1.0 atm	298	Bruker AVANCE III 800
10	3D HBHANH	913 uM [U-99% 13C; U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1.0 atm	298	Bruker AVANCE III 800
11	3D H(CCO)NH	913 uM [U-99% 13C; U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1.0 atm	298	Bruker AVANCE III 800
12	3D 1H-15N NOESY	913 uM [U-99% 13C; U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1.0 atm	298	Bruker AVANCE III 800
13	3D 1H-13C NOESY aliphatic	913 uM [U-99% 13C; U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1.0 atm	298	Bruker AVANCE III 800
14	2D 1H-15N HSQC	142 uM [U-99% 15N] Polar organizing protein Z, 5.4% acrylamide gel with 5.4 mm outer diameter (OD),95% H2O/5% D2O	95% H2O/5% D2O	20 mM NaCl	5.5	1 atm	298	Bruker AVANCE III 800
15	2D 1H-15N HSQC	142 uM [U-99% 15N] Polar organizing protein Z, 5.4% acrylamide gel with 6.0 mm outer diameter	95% H2O/5% D2O	20 mM NaCl	5.5	1 atm	298	Bruker AVANCE III 800
16	2D 1H-15N HSQC	142 uM [U-99% 15N] Polar organizing protein Z	95% H2O/5% D2O	20 mM NaCl	5.5	1 atm	298	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800
2	Bruker	AVANCE III	700

NMR Refinement
Method	Details	Software
simulated annealing		PONDEROSA-C/S

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (medoid)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	chemical shift assignment	I-PINE		Lee, Bahrami, Dashti, Eghbalnia, Tonelli, Westler and Markley
3	chemical shift assignment	NMRFAM-SPARKY	1.41	Lee, Tonelli, and Markley
4	structure calculation	PONDEROSA-C/S		Lee, Stark, and Markley
6	refinement	PONDEROSA-C/S		Lee, Stark, and Markley
7	peak picking	NMRFAM-SPARKY		Lee, Tonelli, and Markley
8	data analysis	PONDEROSA-C/S		Lee, Stark, and Markley

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.