DEPOSITED COORDINATES ARE THOSE OF CONFORMERS 1 - 20 IN THE PAPER CITED ON *JRNL* RECORDS ABOVE. NO ...DEPOSITED COORDINATES ARE THOSE OF CONFORMERS 1 - 20 IN THE PAPER CITED ON *JRNL* RECORDS ABOVE. NO VIOLATIONS OF DISTANCE CONSTRAINTS FROM NOES EXCEED 0.11 ANGSTROMS, AND NO VIOLATIONS OF ANGLE CONSTRAINTS EXCEED 4.5 DEGREES.
-
実験情報
-
実験
実験
手法: 溶液NMR
NMR実験
タイプ: SEE PAPER
NMR実験の詳細
Text: THREE-DIMENSIONAL STRUCTURE IN AQUEOUS SOLUTION REPRESENTED BY 20 CONFORMERS DETERMINED BY NUCLEAR MAGNETIC RESONANCE, TORSION ANGLE DYNAMICS AND RESTRAINED ENERGY REFINEMENT. DATA WERE ...Text: THREE-DIMENSIONAL STRUCTURE IN AQUEOUS SOLUTION REPRESENTED BY 20 CONFORMERS DETERMINED BY NUCLEAR MAGNETIC RESONANCE, TORSION ANGLE DYNAMICS AND RESTRAINED ENERGY REFINEMENT. DATA WERE COLLECTED AT 28 DEGREES CELSIUS AND AT PH 6.0. THEY CONSIST OF 1005 UPPER LIMITS ON DISTANCES OBTAINED FROM NOE MEASUREMENTS AND 584 ANGLE CONSTRAINTS OBTAINED FROM NOE MEASUREMENTS AND COUPLING CONSTANT MEASUREMENTS. THESE INPUT DATA ARE ALSO AVAILABLE FROM THE PROTEIN DATA BANK. SEE JNRK ARTICLE FOR DETAILS
LUGINBUHL, GUNTERT, BILLETER, WUTHRICH STRUCTURAL STATISTICS: ATOMIC RMS DIFFERENCES BACKBONE(N, CA, C', RESIDUES 8-116) 1.00 A BACKBONE(N, CA, C', RESIDUES 8-84) 0.47 A BACKBONE(N, CA, C', RESIDUES 85-116) 1.41 A
精密化
DYANA
構造決定
精密化
手法: torsion angle dynamics / ソフトェア番号: 1 詳細: REFINEMENT DETAILS CAN BE FOUND IN THE JRNL ARTICLE. TORSION ANGLE DYNAMICS CALCULATIONS WERE PERFORMED WITH THE PROGRAM DYANA (P.GUNTERT, C.MUMENTHALER, K.WUTHRICH, J.MOL.BIOL. (1997) VOL. ...詳細: REFINEMENT DETAILS CAN BE FOUND IN THE JRNL ARTICLE. TORSION ANGLE DYNAMICS CALCULATIONS WERE PERFORMED WITH THE PROGRAM DYANA (P.GUNTERT, C.MUMENTHALER, K.WUTHRICH, J.MOL.BIOL. (1997) VOL. 273, 283-298 FOR THE RESTRAINED ENERGY REFINEMENT. THE PROGRAM OPAL (P. LUGINBHUL, P. GUNTERT, M. BILLETER, K. WUTHRICH J. BIOMOL. NMR (1996), VOL.8, 136-146) WAS USED. THE AVERAGE OF THE RMSD VALUES IN A PAIRWISE COMPARISON OF THE 20 NMR CONFORMERS TO THE MEAN STRUCTURE AS DESCRIBED IN THE PAPER CITED ON *JRNL* RECORDS ABOVE IS 1.0 ANGSTROM FOR THE BACKBONE ATOMS OF RESIDUES 8- 116. THE AVERAGE OF THE RMSD VALUES IN A PAIRWISE COMPARISON TO THE MEAN STRUCTURE FOR RESIDUES 8-84, THUS INCLUDING THE BEST DEFINED FRAGMENT, IS 0.47 ANGSTROMS. THE AVERAGE OF THE RMSD VALUES IN A PAIRWISE COMPARISON TO THE MEAN STRUCTURE FOR RESIDUES 85-116, THUS INCLUDING THE WORSE DEFINED RESIDUES IS 1.41 ANGSTROMS.
NMRアンサンブル
コンフォーマー選択の基準: target function / 計算したコンフォーマーの数: 100 / 登録したコンフォーマーの数: 20