2A5E

SOLUTION NMR STRUCTURE OF TUMOR SUPPRESSOR P16INK4A, RESTRAINED MINIMIZED MEAN STRUCTURE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	NMR EXPERIMENTS FOR THE ASSIGNMENTS AND STRUCTURE CALCULATIONS : HNCACB	H2O AND D2O		CA. 0	7.5	NO	293
2	HNCA	H2O AND D2O		CA. 0	7.5	NO	293
3	CBCA(CO)HN	H2O AND D2O		CA. 0	7.5	NO	293
4	HN(CO)CA	H2O AND D2O		CA. 0	7.5	NO	293
5	HCCH-TOCSY	H2O AND D2O		CA. 0	7.5	NO	293
6	HNHA	H2O AND D2O		CA. 0	7.5	NO	293
7	3D 15N-EDITED NOESY AND TOCSY	H2O AND D2O		CA. 0	7.5	NO	293
8	2D NOESY AND TOCSY	H2O AND D2O		CA. 0	7.5	NO	293
9	3D 13C-EDITED NOESY	H2O AND D2O		CA. 0	7.5	NO	293
10	3D 15N/13C SIMULTANEOUSLY EDITED NOESY	H2O AND D2O		CA. 0	7.5	NO	293
11	4D 15N/13C-EDITED NOESY	H2O AND D2O		CA. 0	7.5	NO	293
12	4D 13C/13C-EDITED NOESY.	H2O AND D2O		CA. 0	7.5	NO	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX600	600
2	Bruker	DRX800	800

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	CLOSEST TO MEAN STRUCTURE WHICH SHOWS GOOD AGREEMENT WITH THE CONSTRAINTS. NONE OF THE CONSTRAINTS SHOW NOE VIOLATION BIGGER THAN 0.5 A AND DIHEDRAL ANGLE VIOLATION BIGGER THAN 5 DEGREE.
Conformers Calculated Total Number	90
Conformers Submitted Total Number	1

Additional NMR Experimental Information
Details	THE SOLUTION STRUCTURE OF THE TUMOR SUPPRESSOR P16INK4A HAS BEEN DETERMINED BY MULTI-DIMENSIONAL HERERONUCLEAR NMR. THE STRUCTURES WERE CALCULATED USING THE SIMULATED ANNEALING PROTOCOL OF NILGES ET AL. (1988) FEBS LETT. 229, 129-136 USING THE PROGRAM X-PLOR 3.1 (BRUNGER). THE CALCULATION IS BASED ON 1437 EXPERIMENTAL NMR RESTRAINTS (1370 DISTANCE AND 67 TORSION ANGLE RESTRAINTS).

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

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.