Experiment: 1A5E

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	THE 18 STRUCTURES WERE SUPERIMPOSED IN ORDER TO HAVE BEST FITTING FOR THE BACKBONE ATOMS (N, CA, C) OF RESIDUES 14-134. THE EXPERIMENTAL RESTRAINTS ARE PRESENTED IN ENTRY 1INK.MR. RESIDUES 1-13 AND 135-156 ARE POORLY DEFINED BY THE EXPERIMENTAL DATA. THUS, NO MEANING SHOULD BE GIVEN TO THOSE RESIDUES' COORDINATES.	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	18

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.