プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
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
Varian INOVA
Varian
INOVA
600
1
Varian INOVA
Varian
INOVA
800
2
-
解析
NMR software
名称
バージョン
開発者
分類
Sparky
3.1
T.D. GoddardandD.G. Kneller
データ解析
NMRPipe
Linux9
F. Delaglio, A. Bax
解析
AutoStructure
2.1.1
Y.J. Huang, G.T. Montelione
データ解析
X-PLOR
xplor-nih-2.10
C.D. Schwieters, J.J. Kuszewski, N. Tjandra, G.M. Clore
構造決定
CNS
1.1
A. Brunger, G.L. Warren
精密化
VNMR
6.1c
Varian
collection
精密化
手法: distance geometry, simulated annealing, torsion angle dynamics, cns water refinement ソフトェア番号: 1 詳細: THE STRUCTURES ARE BASED ON A TOTAL OF 1690 RESTRAINTS. 1512 are NOE-DERIVED; SEQUENTIAL [(I-J)=1] = 201; MEDIUM RANGE [10.1 ANG = 0; AVERAGE RMS DISTANCE VIOLATION / CONSTRAINT = 0.001 ANG.; ...詳細: THE STRUCTURES ARE BASED ON A TOTAL OF 1690 RESTRAINTS. 1512 are NOE-DERIVED; SEQUENTIAL [(I-J)=1] = 201; MEDIUM RANGE [1<(I-J)<5] = 411; LONG RANGE [(I-J)>=5] = 900; HYDROGEN BOND RESTRAINTS = 80 (2 PER H-BOND); NUMBER OF NOE RESTRAINTS PER RESIDUE = 11.0 (RESIDES 2-138); DIHEDRAL-ANGLE RESTRAINTS = 178 (89 PHI, 89 PSI); TOTAL NUMBER OF RESTRAINTS PER RESIDUE = 12.2 (RESIDES 1-138); NUMBER OF LONG RANGE RESTRAINTS PER RESIDUE = 6.5; NUMBER OF STRUCTURES COMPUTED = 20; NUMBER OF STRUCTURES USED = 20. AVERAGE DISTANCE VIOLATIONS >0.1 ANG = 0; AVERAGE RMS DISTANCE VIOLATION / CONSTRAINT = 0.001 ANG.; MAXIMUM DISTANCE VIOLATION 0.038. AVERAGE DIHEDRAL ANGLE VIOLATIONS: >1 DEG = 0; MAX DIHEDRAL ANGLE VIOLATION = 0.73; AVERAGE RMS ANGLE VIOLATION / CONSTRAINT = 0.03 DEG. RMSD VALUES: BACKBONE ATOMS (N,C,C', RESIDUES 2-136) = 0.57 ANG; ALL HEAVY ATOMS = 0.93 ANG; PROCHECK (RESIDUES 2-136): MOST FAVORED REGIONS = 90%; ADDITIONAL ALLOWED REGIONS = 9%; GENEROUSLY ALLOWED REGIONS = 0%; DISALLOWED REGIONS = 1%. THE 8 RESIDUE C-TERMINAL HIS TAG (LEHHHHHH) WAS INCLUDED IN THE STRUCTURE CALCULATION.
代表構造
選択基準: closest to the average
NMRアンサンブル
コンフォーマー選択の基準: all calculated structures submitted 計算したコンフォーマーの数: 20 / 登録したコンフォーマーの数: 20