#1: ジャーナル: Bioorg.Med.Chem. / 年: 1998 タイトル: Potent Acetylcholinesterase Inhibitors: Design, Synthesis, and Structure-Activity Relationships of Bis-Interacting Ligands in the Galanthamine Series 著者: Mary, A. / Renko, D.Z. / Guillou, C. / Thal, C.
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
波長: 0.933 Å / 相対比: 1
反射
解像度: 2.05→40 Å / Num. obs: 61443 / % possible obs: 97.8 % / Observed criterion σ(I): -3 / 冗長度: 2.1 % / Biso Wilson estimate: 25.5 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 12.2
反射 シェル
解像度: 2.05→2.12 Å / 冗長度: 2.2 % / Rmerge(I) obs: 0.3 / Mean I/σ(I) obs: 2 / % possible all: 96.5
-
解析
ソフトウェア
名称
バージョン
分類
CNS
1.1
精密化
DENZO
データ削減
SCALEPACK
データスケーリング
精密化
構造決定の手法: OTHER / 解像度: 2.05→32.32 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 2306819.12 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: FIRST THREE N-TERMINAL RESIDUES AND LAST 8 C-TERMINAL RESIDUES NOT SEEN IN DENSITY, AND NOT INCLUDED IN COORDINATE FILE. RESIDUES 486-489 HAVE POOR DENSITY, AND ARE NOT MODELED.
Rfactor
反射数
%反射
Selection details
Rfree
0.232
3040
5 %
RANDOM
Rwork
0.199
-
-
-
obs
0.199
61340
98.1 %
-
溶媒の処理
溶媒モデル: CNS BULK SOLVENT MODEL USED / Bsol: 62.7143 Å2 / ksol: 0.386123 e/Å3
原子変位パラメータ
Biso mean: 40.63 Å2
Baniso -1
Baniso -2
Baniso -3
1-
9.85 Å2
6.18 Å2
0 Å2
2-
-
9.85 Å2
0 Å2
3-
-
-
-19.7 Å2
Refine analyze
Free
Obs
Luzzati coordinate error
0.27 Å
0.23 Å
Luzzati d res low
-
5 Å
Luzzati sigma a
0.33 Å
0.32 Å
精密化ステップ
サイクル: LAST / 解像度: 2.05→32.32 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
4171
0
50
246
4467
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
X-RAY DIFFRACTION
c_bond_d
0.021
X-RAY DIFFRACTION
c_bond_d_na
X-RAY DIFFRACTION
c_bond_d_prot
X-RAY DIFFRACTION
c_angle_d
X-RAY DIFFRACTION
c_angle_d_na
X-RAY DIFFRACTION
c_angle_d_prot
X-RAY DIFFRACTION
c_angle_deg
1.9
X-RAY DIFFRACTION
c_angle_deg_na
X-RAY DIFFRACTION
c_angle_deg_prot
X-RAY DIFFRACTION
c_dihedral_angle_d
23.7
X-RAY DIFFRACTION
c_dihedral_angle_d_na
X-RAY DIFFRACTION
c_dihedral_angle_d_prot
X-RAY DIFFRACTION
c_improper_angle_d
1.25
X-RAY DIFFRACTION
c_improper_angle_d_na
X-RAY DIFFRACTION
c_improper_angle_d_prot
X-RAY DIFFRACTION
c_mcbond_it
1.19
1.5
X-RAY DIFFRACTION
c_mcangle_it
1.8
2
X-RAY DIFFRACTION
c_scbond_it
5.46
2
X-RAY DIFFRACTION
c_scangle_it
6.26
2.5
LS精密化 シェル
解像度: 2.05→2.12 Å / Rfactor Rfree error: 0.018 / Total num. of bins used: 10