6TL0

Solution structure and 1H, 13C and 15N chemical shift assignments for the complex of VPS29 with VARP 687-747


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
22D 1H-13C HSQC aliphatic0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
32D 1H-13C HSQC aromatic0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
42D 1H-13C HSQC aliphatic constant-time0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
52D 1H-1H NOESY (150ms mixing time) filtered to reject 13C-1 and 15N-coupled 1H in F1 and to accept 13C- and 15N-coupled 1H in F20.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
153D HNCA0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
143D HN(CO)CA0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
133D CBCANH0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
123D CBCA(CO)NH0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
113D HBHA(CO)NH0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
103D HCCH-TOCSY [1H-13C-1H]0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
93D HCCH-TOCSY [13C-13C-1H]0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
83D 15N NOESY-HSQC (150ms mixing time)0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
73D 13C NOESY-HSQC aliphatic (150ms mixing time)0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
63D 13C NOESY-HSQC aromatic (150ms mixing time)0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
192D 1H-13C HSQC aliphatic0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
182D 1H-13C HSQC aromatic0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
172D 1H-13C HSQC aliphatic constant-time0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
162D 1H-1H NOESY (150ms mixing time) filtered to reject 13C-1 and 15N-coupled 1H in F1 and to accept 13C- and 15N-coupled 1H in F20.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
202D 1H-1H NOESY (70ms mixing time) filtered to reject 13C-1 and 15N-coupled 1H in F1 and to accept 13C- and 15N-coupled 1H in F20.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
293D HCCH-TOCSY [13C-13C-1H]0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE 600
283D 13C NOESY-HSQC (50ms mixing time) aliphatic0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
273D 13C NOESY-HSQC (120ms mixing time) aliphatic0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
263D 13C NOESY-HSQC (50ms mixing time) aromatic0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
253D 13C NOESY-HSQC (120ms mixing time) aromatic0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
243D 13C NOESY-HSQC (50ms mixing time) aliphatic, filtered to reject 13C-1 and 15N-coupled 1H in F10.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
233D 13C NOESY-HSQC (120ms mixing time) aliphatic, filtered to reject 13C-1 and 15N-coupled 1H in F10.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
223D 13C NOESY-HSQC (50ms mixing time) aromatic, filtered to reject 13C-1 and 15N-coupled 1H in F10.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
213D 13C NOESY-HSQC (120ms mixing time) aromatic, filtered to reject 13C-1 and 15N-coupled 1H in F10.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
302D 1H-15N HSQC0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
312D 1H-15N HSQC0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm283Bruker AVANCE 600
322D 1H-15N HSQC0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm275Bruker AVANCE 600
332D 1H-13C HSQC0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
343D CBCA(CO)NH0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
353D HNCA0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
363D HN(CO)CA0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
373D HBHA(CO)NH0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
383D HNHA0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
393D HCCH-TOCSY [1H-13C-1H]0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
403D HCCH-TOCSY [13C-13C-1H]0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
413D 1H-15N NOESY-HSQC (70ms mixing time)0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
423D 1H-15N NOESY-HSQC (150ms mixing time)0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
433D 1H-15N NOESY-HSQC (50ms mixing time)0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm283Bruker AVANCE 600
443D 1H-15N NOESY-HSQC (50ms mixing time)0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm275Bruker AVANCE III 800
453D 1H-13C NOESY (70ms mixing time) aliphatic0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT95% H2O/5% D2O200 mM7.01 atm298Bruker AVANCE 600
462D 1H-13C HSQC aliphatic0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
472D 1H-13C HSQC aromatic0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
483D HCCH-TOCSY [1H-13C-1H]0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE 600
493D HCCH-TOCSY [13C-13C-1H]0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE 600
503D 13C NOESY-HSQC aliphatic (50ms mixing time)0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE 600
513D 13C NOESY-HSQC aliphatic (70ms mixing time)0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
523D 13C NOESY-HSQC aliphatic (120ms mixing time)0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
533D 13C NOESY-HSQC aromatic (70ms mixing time)0.45 mM VPS29, 0.45 mM [U-98% 13C; U-98% 15N] VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE 600
542D 1H-13C HSQC aromatic constant-time0.45 mM [U-98% 13C; U-98% 15N] VPS29, 0.45 mM VARP 692-746, 20 mM [U-2H] TRIS, 200 mM sodium chloride, 1 mM [U-2H] DTT100% D2O200 mM7.01 atm298Bruker AVANCE III 800
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE III800
3BrukerAVANCE600
NMR Refinement
MethodDetailsSoftware
simulated annealingX-PLOR NIH
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number50
Conformers Submitted Total Number25
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1processingTopSpin3.5Bruker Biospin
2chemical shift assignmentCcpNmr Analysis2.4.2CCPN
3structure calculationX-PLOR NIH2.28Schwieters, Kuszewski, Tjandra and Clore