Group: Data collection / カテゴリ: chem_comp_atom / chem_comp_bond
Remark 7
IN THIS ENTRY THE LAST COLUMN REPRESENTS THE AVERAGE RMS DIFFERENCE BETWEEN THE INDIVIDUAL ... IN THIS ENTRY THE LAST COLUMN REPRESENTS THE AVERAGE RMS DIFFERENCE BETWEEN THE INDIVIDUAL SIMULATED ANNEALING STRUCTURES AND THE MEAN COORDINATE POSITIONS. STRUCTURAL STATISTICS: --------------------------------------------------------- DEVIATIONS FROM IDEALIZED GEOMETRY: BONDS 0.004 A ANGLES 0.39 DEG IMPROPERS 0.58 DEG RMS DEVIATIONS FROM EXPT RESTRAINTS NOES (489) 0.016 A TORSION ANGLES (129) 0.32 DEG 13C CA CHEMICAL SHIFTS (47) 1.27 PPM 13C CB CHEMICAL SHIFTS (45) 0.70 PPM DIPOLAR COUPLING R-FACTORS (CLORE AND GARRETT (1999) J. AM. CHEM. SOC. 121, 9008-9012): 1DNH (38) 2.3% 1DNC' (36) 11.5% 2DHNC' (36) 12.8% % RESIDUES IN MOST FAVORABLE REGION OF RAMACHADRAN MAP 99.5% -------------------------------------------------------- COORDINATE PRECISION (RESIDUES 2-46): BACKBONE: 0.20(+/-0.06) A ALL HEAVY ATOMS: 0.87(+/-0.09) A
イオン強度: 50 mM POTASSIUM PHOSPHATE / pH: 6.5 / 温度: 303.00 K
-
NMR測定
放射
プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M
放射波長
相対比: 1
NMRスペクトロメーター
タイプ
製造業者
モデル
磁場強度 (MHz)
Spectrometer-ID
Bruker DMX
Bruker
DMX
500
1
Bruker DRX
Bruker
DRX
600
2
Bruker DRX
Bruker
DRX
750
3
Bruker DRX
Bruker
DRX
800
4
-
解析
NMR software
名称
開発者
分類
X-PLOR NIH
SCHWIETERS, KUSZEWSKI, CLORE
精密化
XPLOR-NIH
構造決定
精密化
手法: RESTRAINED SIMULATED ANNEALING IN TORION ANGLE SPACE ソフトェア番号: 1 詳細: THE STRUCTURES WERE CALCULATED BY SIMULATED ANNEALING IN TORSION ANGLE SPACE. THE TARGET FUNCTION COMPRISES TERMS FOR THE THE NOE RESTRAINTS, TORSION ANGLE RESTRAINTS, CARBON CHEMICAL SHIFT ...詳細: THE STRUCTURES WERE CALCULATED BY SIMULATED ANNEALING IN TORSION ANGLE SPACE. THE TARGET FUNCTION COMPRISES TERMS FOR THE THE NOE RESTRAINTS, TORSION ANGLE RESTRAINTS, CARBON CHEMICAL SHIFT RESTRAINTS, THE DIPOLAR COUPLING RESTRAINTS, THE RADIUS OF GYRATION, A QUARTIC VAN DER WAALS REPULSION TERM, A MULTIDIMENSIONAL TORSION ANGLE DATABASE POTENTIAL OF MEAN FORCE, AND A MULTIDIMENSIONAL HYDROGEN BONDING
代表構造
選択基準: minimized average structure
NMRアンサンブル
コンフォーマー選択の基準: RESTRAINED REGULARIZED MEAN STRUCTURE 計算したコンフォーマーの数: 180 / 登録したコンフォーマーの数: 1