NORETHINDRONE (NDR): ALSO KNOWN AS NORETHISTERONE MIFEPRISTONE (486): RU486, 11BETA-4-N, N- ...NORETHINDRONE (NDR): ALSO KNOWN AS NORETHISTERONE MIFEPRISTONE (486): RU486, 11BETA-4-N, N-DIMETHYLAMINOPHENYL-17ALPHA-PROP-1-YNYL-DELTA4, 9-ESTRADIENE-17BETA-OL-3-ONE
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: 0.934 Å / 相対比: 1
反射
解像度: 1.8→47 Å / Num. obs: 45609 / % possible obs: 96.1 % / Observed criterion σ(I): -5 / 冗長度: 3.4 % / Biso Wilson estimate: 21.2 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 7.3
反射 シェル
解像度: 1.8→1.9 Å / 冗長度: 2.5 % / Rmerge(I) obs: 0.9 / Mean I/σ(I) obs: 1.2 / % possible all: 77.8
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.4.0078
精密化
MOSFLM
データ削減
SCALA
データスケーリング
精密化
構造決定の手法: 分子置換 / 解像度: 1.8→69.67 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.941 / SU B: 7.412 / SU ML: 0.098 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.142 / ESU R Free: 0.128 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES RESIDUAL ONLY. THE DIMETHYLAMINOREMARK A909. IN REALITY WE PROBABLY OBSERVE THE AVERAGE OF AN ENSEMBLE OF SUBTLY DIFFERENT ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES RESIDUAL ONLY. THE DIMETHYLAMINOREMARK A909. IN REALITY WE PROBABLY OBSERVE THE AVERAGE OF AN ENSEMBLE OF SUBTLY DIFFERENT DIMETHYLANILINE AND MET909 ORIENTATIONS, EACH STERICALLY ALLOWED. FOR THE FINAL REFINEMENT I SET THE OCCUPANCY OF M909 SIDECHAIN TO 0, TO IMPROVE THE FIT OF THE DIMETHYLANILINE TO THE ELECTRON DENSITY.
Rfactor
反射数
%反射
Selection details
Rfree
0.218
2333
5.1 %
RANDOM
Rwork
0.185
-
-
-
obs
0.187
43248
96 %
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溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: MASK