Experiment: 2KW8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	4 mM [U-100% 15N] SrtA-1, 10 mM MES-2, 20 mM Bis-Tris-3	93% H2O/7% D2O	0	6.0	ambient	298
2	2D 1H-13C HSQC	2.5 mM [U-100% 13C; U-100% 15N] SrtA-7, 10 mM MES-8, 20 mM Bis-Tris-9	100% D2O	0	6.0	ambient	298
3	2D 1H-13C HSQC	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
4	3D CBCA(CO)NH	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
5	3D C(CO)NH	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
6	3D HNCO	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
7	3D HNCA	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
8	3D HNCACB	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
9	3D HBHA(CO)NH	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
10	3D HCCH-TOCSY	2.5 mM [U-100% 13C; U-100% 15N] SrtA-7, 10 mM MES-8, 20 mM Bis-Tris-9	100% D2O	0	6.0	ambient	298
11	3D HNHA	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
12	3D 1H-15N NOESY	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
13	3D 1H-13C NOESY	2.5 mM [U-100% 13C; U-100% 15N] SrtA-7, 10 mM MES-8, 20 mM Bis-Tris-9	100% D2O	0	6.0	ambient	298
14	3D HNHB	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
15	3D HCCH-COSY	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
16	3D HCACO	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
17	4D 15N-13C HMQC-NOESY-HSQC	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
18	2D (HB)CB(CGCDCE)HE	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
19	2D (HB)CB(CGCD)HD	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
20	2D 1H-15N HSQC	2.5 mM [U-100% 13C; U-100% 15N] SrtA-4, 10 mM MES-5, 20 mM Bis-Tris-6	93% H2O/7% D2O	0	6.0	ambient	298
21	2D 1H-15N HSQC NOE with interleaved presat and no sat	4 mM [U-100% 15N] SrtA-1, 10 mM MES-2, 20 mM Bis-Tris-3	93% H2O/7% D2O	0	6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	600
3	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	40
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	peak picking	PIPP		Garrett
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	chemical shift assignment	Atnos/CANDID		Herrmann, Guntert, Wuthrich
5	data analysis	ModelFree		Palmer
6	geometry optimization	ProcheckNMR		Laskowski and MacArthur
7	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
8	collection	XwinNMR		Bruker Biospin
9	chemical shift assignment	CARA		Keller

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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2KW8

Solution Structure of Bacillus anthracis Sortase A (SrtA) Transpeptidase