NMR DATA

Assignment and Structure experiments 

20160512_U13C15N_PCP17_apo
3   zgesgp
4   sfhmqc
9   noesyhsqcf3gpsi3d
11  noesyhsqcetgpsi3d
14  sfhmqc

20160707_U13C15N_PCP17_apo_new

3   zgesgp
5   sfhmqc
6   cbcanhgpwg3d
7   sfhmqc
8   cbcaconhgpwg3d
9   sfhmqc
10  hcchdigp3d2
11  sfhmqc

CEST

3   zgesgp
4   b_trosyf3gpph
5   hsqc_cest_etf3gpsitc3d
6   b_trosyf3gpph

ssNMR

20170809_0.7mm_U-2H-13C-15N-holoPCP17notag-C15_JRL8
9   1H-15N-1H CP
20170329_0.7mm_U-1H-13C-15N-holoPCP17notag-C15_JRL7
336 1H-13C-1H CP
20171005_0.7mm_U-2H-13C-15N-holoPCP17notag-C15_JRL8
6   1H-13CA-15N-1H 3D
20180305_0.7mm_U-1H-13C-15N-holoPCP17_C15_JRL13
50  TOCSY 3D

Dynamics

Apo PCP dynamics spectra
apoPCP17-HetNOEs-T2
3   hsqcnoef3gpsi
4   hsqct2etf3gpsi3d
apoPCP17-T1
3   hsqct1etf3gpsi3d.2

holo PCP dynamics spectra
holoPCP17-HetNOEs-T2
3   hsqcnoef3gpsi
4   hsqct2etf3gpsi3d
holoPCP17-T1
3   hsqct1etf3gpsi3d.2

Complex holoPCP17-C15-T2-HetNOE
3   hsqcnoef3gpsi
4   hsqct2etf3gpsi3d

Titrations

20160610_15N-apoPCP17notag_titration_C15
1   zgesgp
2   b_trosyf3gpph No add
3   zgesgp
4   b_trosyf3gpph +C15 0.55nM
5   zgesgp
6   b_trosyf3gpph +C15 1.10nM
7   zgesgp
8   b_trosyf3gpph +C15 1.65nM
9   zgesgp
10  b_trosyf3gpph +C15 2.75nM
11  zgesgp
12  b_trosyf3gpph +C15 3.85nM
13  zgesgp
14  b_trosyf3gpph +C15 4.95nM
15  zgesgp
16  b_trosyf3gpph +C15 7.10nM
17  zgesgp
18  b_trosyf3gpph +C15 9.30nM
19  zgesgp
20  b_trosyf3gpph +C15 12.6nM
21  zgesgp
22  b_trosyf3gpph +C15 16.8nM

20160611_15N-holoPCP17notag_titration_C15
1   zgesgp
2   b_trosyf3gpph No add
3   zgesgp
4   b_trosyf3gpph +C15 0.55nM
5   zgesgp
6   b_trosyf3gpph +C15 1.10nM
7   zgesgp
8   b_trosyf3gpph +C15 1.65nM
9   zgesgp
10  b_trosyf3gpph +C15 2.75nM
11  zgesgp
12  b_trosyf3gpph +C15 3.85nM
13  zgesgp
14  b_trosyf3gpph +C15 4.95nM
15  zgesgp
16  b_trosyf3gpph +C15 7.10nM
17  zgesgp
18  b_trosyf3gpph +C15 9.30nM
19  zgesgp
20  b_trosyf3gpph +C15 12.6nM
21  zgesgp
22  b_trosyf3gpph +C15 16.8nM

20170717_15N-holoPCP17notag_titration_bHDD
2   b_trosyf3gpph No add
3   zg
4   zgesgp
5   b_trosyf3gpph +bHDD 3.5nM
6   zgesgp
7   b_trosyf3gpph +bHDD 5.2nM
8   zgesgp
9   b_trosyf3gpph +bHDD 7.0nM
10  zgesgp
11  b_trosyf3gpph +bHDD 8.75nM
12  zgesgp
13  b_trosyf3gpph +bHDD 10.5nM
14  zgesgp
15  b_trosyf3gpph +bHDD 12.25nM
16  zgesgp
17  b_trosyf3gpph +bHDD 15.75nM
18  zgesgp
19  b_trosyf3gpph +bHDD 19.25nM
20  zgesgp
21  b_trosyf3gpph +bHDD 26.25nM
22  zgesgp
23  b_trosyf3gpph +bHDD 33.25nM
24  zgesgp
25  b_trosyf3gpph +bHDD 40.25nM
26  zgesgp
27  b_trosyf3gpph +bHDD 47.25nM
28  zgesgp
29  b_trosyf3gpph +bHDD 61.25nM
30  zgesgp
31  b_trosyf3gpph +bHDD 93.25nM

20180427_15N-holoPCP17notag_titration_bHDDWatasemycin
1   zgesgp
2   zg
3   b_trosyf3gpph
4   hsqcfpf3gpphwg
5   b_trosyf3gpph  No add
6   hsqcfpf3gpphwg
7   b_trosyf3gpph +bHDD 0.5nM
8   hsqcfpf3gpphwg
9   b_trosyf3gpph +bHDD 1.0nM
10  hsqcfpf3gpphwg
11  b_trosyf3gpph +bHDD 2.0nM
12  hsqcfpf3gpphwg
13  b_trosyf3gpph +bHDD 4.0nM
14  hsqcfpf3gpphwg
15  b_trosyf3gpph +bHDD 8.0nM
16  hsqcfpf3gpphwg
17  b_trosyf3gpph +bHDD 12nM
18  zgesgp
19  hsqcfpf3gpphwg
20  b_trosyf3gpph +bHDD 25nM
19  hsqcfpf3gpphwg
20  b_trosyf3gpph +bHDD 38nM
19  hsqcfpf3gpphwg
20  b_trosyf3gpph +bHDD 63nM
19  hsqcfpf3gpphwg
20  b_trosyf3gpph +bHDD 103nM
27  b_trosyf3gpph +bHDD 103nM (long)

BLI DATA

The raw Octet data is provided in the "Octet raw data" directory
The data are summarised in Summary PCP-C15 octet triplicate.xlsx

Dynamine prediction file

The output of Dynamine predition for Bamb_5917 is given in SI Figure 14 - Dynamine comparison fullBamb5917 and PCP.xlsx