Experiment: 2JMP

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.75 mM [U-100% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
2	3D HNCA	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
3	3D CBCA(CO)NH	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
4	3D HNCACB	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
5	3D HNCO	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
6	3D C(CO)NH	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
7	3d HN(CA)CO	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
8	3D HNHA	0.75 mM [U-100% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
9	3D HN(CA)CO	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
10	3D H(CCO)NH	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
11	3D 1H-15N TOCSY	0.75 mM [U-100% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
12	3D HCCH-TOCSY	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
13	3D H(CCO)NH	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
14	3D HBHA(CO)NH	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
15	3D 1H-15N NOESY	0.75 mM [U-100% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
16	3D HNHA	0.75 mM [U-100% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
17	3D 1H-13C NOESY	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	100% D2O		6.8	ambient	298
18	3D 1H-13C NOESY	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	100% D2O		6.8	ambient	298
19	4D HCCH NOESY	0.75 mM [U-98% 13C; U-98% 15N] N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	100% D2O		6.8	ambient	298
20	2D 1H-13C HSQC	0.75 mM 10% 13C-labeled N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	100% D2O		6.8	ambient	298
21	2D 1H-1H NOESY	0.75 mM N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
22	2D DQF-COSY	0.75 mM N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298
23	2D 1H-1H TOCSY	0.75 mM N_dnaA, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O		6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	DMX	600
3	Bruker	AVANCE	800
4	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
torsion angle dynamics	Structures were calculated starting from random coordinates. Starting structures were subjected to 2000 steps of high temp (50,000 K) torsion-angle simulated annealing, followed by 2000 torsion angle-based cooling steps, 2000 cartesian-based cooling steps, and 1000 steps of Powell energy minimization.	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.5	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	NMRPipe	2.5	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	CARA	1.5.5	Rochus Keller & Datonal AG
4	structure solution	X-PLOR NIH	2.11.2	Schwieters, Kuszewski, Tjandra and Clore
5	refinement	X-PLOR NIH	2.11.2	Schwieters, Kuszewski, Tjandra and Clore

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.

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2JMP

Structure for the N-terminus of chromosomal replication initiation protein dnaA from M. genitalium