2KW9

Solution NMR Structure of SAP domain of MKL/myocardin-like protein 1 from H.sapiens, Northeast Structural Genomics Consortium Target HR4547E


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC1.1 mM [U-100% 13C; U-100% 15N] HR4547E95% H2O/5% D2O6.5ambient298
22D 1H-13C HSQC0.8mM [U-5% 13C; U-100% 15N] HR4547E95% H2O/5% D2O6.5ambient298
33D HNCO1.1 mM [U-100% 13C; U-100% 15N] HR4547E95% H2O/5% D2O6.5ambient298
43D CBCA(CO)NH1.1 mM [U-100% 13C; U-100% 15N] HR4547E95% H2O/5% D2O6.5ambient298
53D HNCACB1.1 mM [U-100% 13C; U-100% 15N] HR4547E95% H2O/5% D2O6.5ambient298
63D 1H-13C arom NOESY1.1 mM [U-100% 13C; U-100% 15N] HR4547E95% H2O/5% D2O6.5ambient298
73D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY1.1 mM [U-100% 13C; U-100% 15N] HR4547E95% H2O/5% D2O6.5ambient298
82D 1H-15N HSQC0.8 mM [U-100% 13C; U-100% 15N] HR4547E95% H2O/5% D2O6.5ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE800
2VarianINOVA600
NMR Refinement
MethodDetailsSoftware
molecular dynamics, DGSA-distance geometry simulated annealingCNS
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementCNSBrunger, Adams, Clore, Gros, Nilges and Read
2structure solutionCNSBrunger, Adams, Clore, Gros, Nilges and Read
3geometry optimizationCNSBrunger, Adams, Clore, Gros, Nilges and Read
4refinementCYANA3.0Guntert, Mumenthaler and Wuthrich
5geometry optimizationCYANA3.0Guntert, Mumenthaler and Wuthrich
6structure solutionCYANA3.0Guntert, Mumenthaler and Wuthrich
7data analysis,refinementAutoStructure2.1Huang, Tejero, Powers and Montelione
8data analysisAutoAssign2.1Zimmerman, Moseley, Kulikowski and Montelione
9chemical shift assignmentAutoAssign2.1Zimmerman, Moseley, Kulikowski and Montelione
10processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
11data analysisXEASYBartels et al.
12peak pickingXEASYBartels et al.
13chemical shift assignmentXEASYBartels et al.
14collectionTopSpinBruker Biospin
15collectionVnmrJVarian