2L1G

RDC refined solution structure of the THAP zinc finger of THAP1 in complex with its 16bp RRM1 DNA target


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D HNCACB1mM [U-100% 13C; U-100% 15N] THAP domain-1, 1mM RRM1-290% H2O/10% D2O0.036.8ambient296
23D CBCA(CO)NH1mM [U-100% 13C; U-100% 15N] THAP domain-1, 1mM RRM1-290% H2O/10% D2O0.036.8ambient296
33D HNCO1mM [U-100% 13C; U-100% 15N] THAP domain-1, 1mM RRM1-290% H2O/10% D2O0.036.8ambient296
43D HCCH-TOCSY1mM [U-100% 13C; U-100% 15N] THAP domain-1, 1mM RRM1-290% H2O/10% D2O0.036.8ambient296
53D 1H-15N NOESY1mM [U-100% 13C; U-100% 15N] THAP domain-1, 1mM RRM1-290% H2O/10% D2O0.036.8ambient296
63D 1H-13C NOESY1mM [U-100% 13C; U-100% 15N] THAP domain-1, 1mM RRM1-290% H2O/10% D2O0.036.8ambient296
73D 1H-15N TOCSY1mM [U-100% 13C; U-100% 15N] THAP domain-1, 1mM RRM1-290% H2O/10% D2O0.036.8ambient296
83D H(CCO)NH1mM [U-100% 13C; U-100% 15N] THAP domain-1, 1mM RRM1-290% H2O/10% D2O0.036.8ambient296
92D 1H-1H NOESY1mM THAP domain-3, 1mM RRM1-490% H2O/10% D2O0.036.8ambient296
102D 1H-1H TOCSY1mM THAP domain-3, 1mM RRM1-490% H2O/10% D2O0.036.8ambient296
112D IPAP 15N HSQC1mM [U-100% 13C; U-100% 15N] THAP domain-1, 1mM RRM1-290% H2O/10% D2O0.036.8ambient296
122D 15N HSQC T11mM [U-100% 13C; U-100% 15N] THAP domain-1, 1mM RRM1-290% H2O/10% D2O0.036.8ambient296
132D 15N HSQC T21mM [U-100% 13C; U-100% 15N] THAP domain-1, 1mM RRM1-290% H2O/10% D2O0.036.8ambient296
142D 15N HSQC Heteronuclear NOE1mM [U-100% 13C; U-100% 15N] THAP domain-1, 1mM RRM1-290% H2O/10% D2O0.036.8ambient296
153D 1JC'CA HNCO IPAP1mM [U-100% 13C; U-100% 15N] THAP domain-1, 1mM RRM1-290% H2O/10% D2O0.036.8ambient296
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE950
2BrukerAVANCE600
NMR Refinement
MethodDetailsSoftware
Rigid body docking, Semi flexible simulated annealing, Water refinementHADDOCK (it0), HADDOCK (it1), HADDOCK (water refinement) done with 49 1D(HN-N) RDCs and 49 1D(CACO) RDCsXEASY
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations
Conformers Calculated Total Number200
Conformers Submitted Total Number17
Representative Model1 (lowest energy)
Additional NMR Experimental Information
DetailsThe structure was determined by a combination of NOE derived restraints, hydrogen bonds, dihedral angles and RDCs.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1data analysisXEASYKeller and Wuthrich
2chemical shift assignmentXEASYKeller and Wuthrich
3data analysisNMRViewJohnson, One Moon Scientific
4refinementCNS1.21