2MR7

apo structure of the Peptidyl Carrier Protein Domain 7 of the teicoplanin producing Non-ribosomal peptide synthetase

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	350-500 uM [U-100% 13C; U-100% 15N] PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
2	2D 1H-1H NOESY	500 uM PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
3	2D 1H-1H NOESY	500 uM PCP7T, 50 mM TRIS	100% D2O	0.1	7.4	ambient	293
4	3D 1H-13C NOESY	350-500 uM [U-100% 13C; U-100% 15N] PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
5	2D DQF-COSY	500 uM PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
6	2D 1H-15N HSQC	350-500 uM [U-100% 13C; U-100% 15N] PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
7	2D 1H-13C HSQC	350-500 uM [U-100% 13C; U-100% 15N] PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
8	3D CBCA(CO)NH	350-500 uM [U-100% 13C; U-100% 15N] PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
9	3D HNCO	350-500 uM [U-100% 13C; U-100% 15N] PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
10	3D HNCA	350-500 uM [U-100% 13C; U-100% 15N] PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
11	3D HNCACB	350-500 uM [U-100% 13C; U-100% 15N] PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
12	3D HBHA(CO)NH	350-500 uM [U-100% 13C; U-100% 15N] PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
13	3D HN(CO)CA	350-500 uM [U-100% 13C; U-100% 15N] PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
14	3D HCCH-TOCSY	350-500 uM [U-100% 13C; U-100% 15N] PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
15	3D HNCCCONH	350-500 uM [U-100% 13C; U-100% 15N] PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
16	3D CBCANH	350-500 uM [U-100% 13C; U-100% 15N] PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293
17	2D 1H-1H TOCSY	500 uM PCP7T, 50 mM TRIS	95% H2O/5% D2O	0.1	7.4	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Oxford	OMEGA	600
2	Oxford	OMEGA	750
3	Oxford	OMEGA	950

NMR Refinement
Method	Details	Software
molecular dynamics		CcpNmr Analysis

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CcpNmr Analysis	2.3.1	CCPN
2	peak picking	CcpNmr Analysis	2.3.1	CCPN
3	processing	YASARA	2	YASARA Biosciences GmbH
4	refinement	YASARA	2	YASARA Biosciences GmbH
5	processing	YASARA	2	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	refinement	YASARA	2	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	processing	YASARA	2	YASARA Biosciences GmbH
8	refinement	YASARA	2	YASARA Biosciences GmbH
9	processing	YASARA	2	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
10	refinement	YASARA	2	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
11	data analysis	TALOS		Cornilescu, Delaglio and Bax
12	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
13	data analysis	WHAT IF		Vriend

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.