Haddock model of Bacillus subtilis L,D-transpeptidase in complex with a peptidoglycan hexamuropeptide
GRKLLTYQVK QGDTLNSIAA DFRISTAALL QANPSLQAGL TAGQSIVIPG LPDPYTIPYH IAVSIGAKTL TLSLNNRVMK TYPIAVGKIL TQTPTGEFYI INRQRNPGGP FGAYWLSLSK QHYGIHGTNN PASIGKAVSK GCIRMHNKDV IELASIVPNG TRVTINRGS
Polymer type: polypeptide(L) polysaccharide(D)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 25.2 % (487 of 1929) | 21.1 % (211 of 998) | 22.8 % (172 of 753) | 58.4 % (104 of 178) |
Backbone | 38.0 % (377 of 992) | 37.2 % (128 of 344) | 29.6 % (145 of 490) | 65.8 % (104 of 158) |
Sidechain | 12.6 % (137 of 1089) | 12.8 % (84 of 654) | 12.8 % (53 of 415) | 0.0 % (0 of 20) |
Aromatic | 0.0 % (0 of 114) | 0.0 % (0 of 57) | 0.0 % (0 of 56) | 0.0 % (0 of 1) |
Methyl | 17.7 % (39 of 220) | 18.2 % (20 of 110) | 17.3 % (19 of 110) |
1. entity 1
GRKLLTYQVK QGDTLNSIAA DFRISTAALL QANPSLQAGL TAGQSIVIPG LPDPYTIPYH IAVSIGAKTL TLSLNNRVMK TYPIAVGKIL TQTPTGEFYI INRQRNPGGP FGAYWLSLSK QHYGIHGTNN PASIGKAVSK GCIRMHNKDV IELASIVPNG TRVTINRGSSolvent system 50 mM HEPES, pH 7.2, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.2 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N; U-2H] | 2.5 mg/mL | |
2 | entity_2 | natural abundance | 3 mg/mL | |
3 | HEPES | natural abundance | 50 mM |
Solvent system 50 mM HEPES, pH 7.2, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.2 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity_1 | [U-99% 13C; U-99% 15N] | 376 uM | |
5 | HEPES | natural abundance | 50 mM |
Polymer type: polypeptide(L) polysaccharide(D)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 23.3 % (899 of 3858) | 18.9 % (377 of 1996) | 20.9 % (315 of 1506) | 58.1 % (207 of 356) |
Backbone | 36.7 % (729 of 1984) | 35.8 % (246 of 688) | 28.2 % (276 of 980) | 65.5 % (207 of 316) |
Sidechain | 9.7 % (212 of 2178) | 10.1 % (132 of 1308) | 9.6 % (80 of 830) | 0.0 % (0 of 40) |
Aromatic | 0.9 % (2 of 228) | 1.8 % (2 of 114) | 0.0 % (0 of 112) | 0.0 % (0 of 2) |
Methyl | 13.2 % (58 of 440) | 14.1 % (31 of 220) | 12.3 % (27 of 220) |
1. entity 1
GRKLLTYQVK QGDTLNSIAA DFRISTAALL QANPSLQAGL TAGQSIVIPG LPDPYTIPYH IAVSIGAKTL TLSLNNRVMK TYPIAVGKIL TQTPTGEFYI INRQRNPGGP FGAYWLSLSK QHYGIHGTNN PASIGKAVSK GCIRMHNKDV IELASIVPNG TRVTINRGSSolvent system 50 mM HEPES, pH 7.2, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.2 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N; U-2H] | 2.5 mg/mL | |
2 | entity_2 | natural abundance | 3 mg/mL | |
3 | HEPES | natural abundance | 50 mM |
Solvent system 50 mM HEPES, pH 7.2, Pressure 1 atm, Temperature 298 (±0.2) K, pH 7.2 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity_1 | [U-99% 13C; U-99% 15N] | 376 uM | |
5 | HEPES | natural abundance | 50 mM |