2OWI

Solution structure of the RGS domain from human RGS18


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC1 MM [U-95% 13C, U-95% 15N] RGS18, 20 MM POTASSIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 10 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE90% H2O/10% D2O6.0AMBIENT297
23D HNCO1 MM [U-95% 13C, U-95% 15N] RGS18, 20 MM POTASSIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 10 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE90% H2O/10% D2O6.0AMBIENT297
33D CBCA(CO)NNH1 MM [U-95% 13C, U-95% 15N] RGS18, 20 MM POTASSIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 10 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE90% H2O/10% D2O6.0AMBIENT297
43D CBCACONNH1 MM [U-95% 13C, U-95% 15N] RGS18, 20 MM POTASSIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 10 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE90% H2O/10% D2O6.0AMBIENT297
53D HN(CA)CO1 MM [U-95% 13C, U-95% 15N] RGS18, 20 MM POTASSIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 10 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE90% H2O/10% D2O6.0AMBIENT297
63D H(CCO)NNH1 MM [U-95% 13C, U-95% 15N] RGS18, 20 MM POTASSIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 10 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE90% H2O/10% D2O6.0AMBIENT297
73D HBHA(CO)NNH1 MM [U-95% 13C, U-95% 15N] RGS18, 20 MM POTASSIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 10 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE90% H2O/10% D2O6.0AMBIENT297
83D HCCH-TOCSY1 MM [U-95% 13C, U-95% 15N] RGS18, 20 MM POTASSIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 10 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE90% H2O/10% D2O6.0AMBIENT297
93D HCCH-COSY1 MM [U-95% 13C, U-95% 15N] RGS18, 20 MM POTASSIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 10 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE90% H2O/10% D2O6.0AMBIENT297
103D 1H-15N NOESY HSQC1 MM [U-95% 15N] RGS18, 20 MM SODIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 10 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE90% H2O/10% D2O6.0AMBIENT297
113D 1H-13C NOESY HSQC1 MM [U-95% 13C, U-95% 15N] RGS18, 20 MM POTASSIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 10 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE90% H2O/10% D2O6.0AMBIENT297
123D 1H-13C HMQC NOESY1 MM [U-95% 13C, U-95% 15N] RGS18, 20 MM POTASSIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 100 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE100% D2O6.0AMBIENT297
132D 1H-13C HSQC1 MM [U-95% 13C, U-95% 15N] RGS18, 20 MM POTASSIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 100 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE100% D2O6.0AMBIENT297
142D TOCSY1 MM [U-95% 13C, U-95% 15N] RGS18, 20 MM POTASSIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 100 % D2O, 1 MM [U- 99% 2H] DTT, 0.02 % SODIUM AZIDE100% D2O6.0AMBIENT297
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDRX600
2BrukerDMX750
NMR Refinement
MethodDetailsSoftware
SIMULATED ANNEALING, MOLECULAR DYNAMICSNOE ASSIGNMENT WITH CYANA, REFINEMENT BY SIMULATED ANNEALING IN XPLOR-NIH USING NOE RESTRAINTS AND H-BOND RESTRAINTS FROM H/D EXCHANGE DATA. WATER REFINEMENT IN CNS. THE C-TERMINAL TAIL HAS BEEN TRUNCATED PAST RESIDUE 134 BECAUSE OF FLEXIBILITY AND LACK OF STRUCTURE IN THIS REGION. THIS IS INDICATED (A) BY A LACK OF NOE RESTRAINTS PAST RESIDUE 132 AND (B) BY 15N T1, T2 AND HETERONCULEAR NOE EXPERIMENTS RESIDUE 131 ONWARDS.CNS
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number200
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementCNS1.1
2structure solutionXWINNMR 2.6 AND3.1
3structure solutionCCPNMR_ ANALYSIS 1.0.9-101.0.9-10
4structure solutionCYANA2.0
5structure solutionX-PLOR NIH2.14