1CFP

S100B (S100BETA) NMR DATA WAS COLLECTED FROM A SAMPLE OF CALCIUM FREE PROTEIN AT PH 6.3 AND A TEMPERATURE OF 311 K AND 1.7-6.9 MM CONCENTRATION, 25 STRUCTURES

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D NOESY-HMQC				6.5		314
2	3D TOCSY-HMQC				6.5		314
3	3D HMQC-NOESY-HMQC				6.5		314
4	2D DOUBLE QUANTUM FILTERED COSY				6.5		314

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX 600	500
2	Bruker	DMX 500	600

NMR Refinement
Method	Details	Software
DISTANCE GEOMETRY-SIMULATED ANNEALING		X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	TOTAL ENERGY
Conformers Calculated Total Number	91
Conformers Submitted Total Number	25

Additional NMR Experimental Information
Details	S100B (S100BETA) NMR DATA WAS COLLECTED FROM A OF CALCIUM FREE PROTEIN AT PH 6.3 AND A TEMPERATURE OF 311 K AND 1.7-6.9 MM CONCENTRATION IONIC_STRENGTH : 20 MM SODIUM SUCCINATE PRESSURE : ATMOSPHERIC SOLVENT SYSTEM : 90% H2O : 10% D2O SOFTWARE PROGRAM(S) USED TO DETERMINE THE STRUCTURE : X-PLOR 3.841 METHOD USED TO DETERMINE THE STRUCTURE : DISTANCE GEOMETRY-SIMULATED ANNEALING

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	3.841	BRUNGER
2	structure solution	X-PLOR	3.841

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.