2KW8

Solution Structure of Bacillus anthracis Sortase A (SrtA) Transpeptidase

Spectrometer

Experimental method: SOLUTION NMR

Spectrometer ID	Spectrometer maker	Spectrometer model	Spectrometer type	Spectrometer field strength
1	Bruker	AVANCE	Bruker Avance	500
2	Bruker	AVANCE	Bruker Avance	600
3	Bruker	AVANCE	Bruker Avance	800

Experiment

experiment id	conditions id	solution id	Experiment type
1	1	1	2D 1H-15N HSQC
10	1	3	3D HCCH-TOCSY
11	1	2	3D HNHA
12	1	2	3D 1H-15N NOESY
13	1	3	3D 1H-13C NOESY
14	1	2	3D HNHB
15	1	2	3D HCCH-COSY
16	1	2	3D HCACO
17	1	2	4D 15N-13C HMQC-NOESY-HSQC
18	1	2	2D (HB)CB(CGCDCE)HE
19	1	2	2D (HB)CB(CGCD)HD
2	1	3	2D 1H-13C HSQC
20	1	2	2D 1H-15N HSQC
21	1	1	2D 1H-15N HSQC NOE with interleaved presat and no sat
3	1	2	2D 1H-13C HSQC
4	1	2	3D CBCA(CO)NH
5	1	2	3D C(CO)NH
6	1	2	3D HNCO
7	1	2	3D HNCA
8	1	2	3D HNCACB
9	1	2	3D HBHA(CO)NH

NMR Sample

conditions id	NMR sample pH	NMR sample pressure	NMR sample temperature
1	6	ambient	298

Conformers

Conformers Calculated Total Number	100
Conformers Submitted Total Number	40