6MK7

Solution structure of the large extracellular loop of FtsX in Streptococcus pneumoniae


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 90 % H2O, 10 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride, 0.2 mM DSS90% H2O/10% D2O100 mM7.01 atm298Varian INOVA 600
22D 1H-13C HSQC aliphatic0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 100 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride100% D2O100 mM7.01 atm298Varian INOVA 600
32D 1H-13C HSQC aromatic0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 100 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride100% D2O100 mM7.01 atm298Varian INOVA 600
43D CBCA(CO)NH0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 90 % H2O, 10 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride, 0.2 mM DSS90% H2O/10% D2O100 mM7.01 atm298Varian INOVA 600
53D C(CO)NH0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 90 % H2O, 10 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride, 0.2 mM DSS90% H2O/10% D2O100 mM7.01 atm298Varian INOVA 600
63D HNCA0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 90 % H2O, 10 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride, 0.2 mM DSS90% H2O/10% D2O100 mM7.01 atm298Varian INOVA 600
73D HNCACB0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 90 % H2O, 10 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride, 0.2 mM DSS90% H2O/10% D2O100 mM7.01 atm298Varian INOVA 600
83D HN(CO)CA0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 90 % H2O, 10 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride, 0.2 mM DSS90% H2O/10% D2O100 mM7.01 atm298Varian INOVA 600
93D HNCO0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 90 % H2O, 10 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride, 0.2 mM DSS90% H2O/10% D2O100 mM7.01 atm298Varian INOVA 600
103D H(CCO)NH0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 90 % H2O, 10 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride, 0.2 mM DSS90% H2O/10% D2O100 mM7.01 atm298Varian INOVA 600
113D HCCH-TOCSY0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 100 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride100% D2O100 mM7.01 atm298Varian INOVA 600
123D HCCH-COSY0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 100 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride100% D2O100 mM7.01 atm298Varian INOVA 600
133D 1H-15N NOESY0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 90 % H2O, 10 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride, 0.2 mM DSS90% H2O/10% D2O100 mM7.01 atm298Varian INOVA 600
143D 1H-13C NOESY aliphatic0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 100 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride100% D2O100 mM7.01 atm298Varian INOVA 600
153D 1H-13C NOESY aromatic0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 100 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride100% D2O100 mM7.01 atm298Varian INOVA 600
162D IPAP 1H-15N HSQC0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 90 % H2O, 10 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride, 0.2 mM DSS90% H2O/10% D2O100 mM7.01 atm298Varian INOVA 800
172D IPAP 1H-15N HSQC0.4 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 90 % H2O, 10 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride, 0.2 mM DSS, 20 mg/mL Pf1 phage90% H2O/10% D2O100 mM7.01 atm298Varian INOVA 800
182D HBCBCGCDHE0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 100 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride100% D2O100 mM7.01 atm298Varian INOVA 600
192D HBCBCGCDCEHE0.7 mM [U-99% 13C; U-99% 15N] FtsX extracellular loop 1, 100 % [U-99% 2H] D2O, 50 mM potassium phosphate, 50 mM sodium chloride100% D2O100 mM7.01 atm298Varian INOVA 600
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA600
2VarianINOVA800
NMR Refinement
MethodDetailsSoftware
simulated annealingX-PLOR NIH
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number200
Conformers Submitted Total Number20
Representative Model1 (closest to the average)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementX-PLOR NIHSchwieters, Kuszewski, Tjandra and Clore
2structure calculationCYANAGuntert, Mumenthaler and Wuthrich
3chemical shift assignmentAnalysisCCPN
4peak pickingAnalysisCCPN
5processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6collectionVnmrJVarian
7data analysisTALOSCornilescu, Delaglio and Bax
8peak pickingSparkyGoddard