ISDA: 2K7O

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	IPAP	400 uM [U-15N] S100B, 10 mM CaCl2, 25 mM NaCl, 10 mM [U-99% 2H] MES, pH 6.7, 10 mM DTT, .1 mM NaN3, 90% H2O/10% D2O	50	90% H2O/10% D2O	6.7	ambient	310
2	HNCOCA	400 uM [U-15N] S100B, 10 mM CaCl2, 25 mM NaCl, 10 mM [U-99% 2H] MES, pH 6.7, 10 mM DTT, .1 mM NaN3, 90% H2O/10% D2O	50	90% H2O/10% D2O	6.7	ambient	310

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
simulated annealing	?	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	processing	?	X-PLOR NIH	Schwieters, Kuszewski, Tjandra and Clore
2	structure solution	?	X-PLOR NIH	Schwieters, Kuszewski, Tjandra and Clore
3	refinement	?	X-PLOR NIH	Schwieters, Kuszewski, Tjandra and Clore