マシュー密度: 2.2 Å3/Da / 溶媒含有率: 43 % 解説: ANISOTROPIC DIFFRACTION RESULTED IN APPROXIMATELY TWENTY PERCENT OF A SINGLE WEDGE OF DATA OF BEING VERY POOR DIFFRACTION QUALITY.
モノクロメーター: SI (111) DOUBLE CRYSTAL MONOCHROMATOR 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: 0.9464 Å / 相対比: 1
反射
解像度: 2→68.8 Å / Num. obs: 31249 / % possible obs: 96 % / Observed criterion σ(I): 2 / 冗長度: 2.2 % / Rmerge(I) obs: 0.12 / Net I/σ(I): 5.8
反射 シェル
解像度: 2→2.05 Å / 冗長度: 2 % / Rmerge(I) obs: 0.58 / Mean I/σ(I) obs: 1.5 / % possible all: 82
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.8.0049
精密化
XDS
データ削減
Aimless
データスケーリング
REFMAC
位相決定
精密化
構造決定の手法: 分子置換 / 解像度: 2→68.82 Å / Cor.coef. Fo:Fc: 0.93 / Cor.coef. Fo:Fc free: 0.895 / SU B: 12.684 / SU ML: 0.172 / 交差検証法: THROUGHOUT / ESU R: 0.231 / ESU R Free: 0.199 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. R AND FREER FACTOR VALUES ARE LOWER THAN EXPECTED FOR TWO ANGSTROM DATA. THIS IS MOST LIKELY DUE TO A WEDGE POOR OF ANISOTROPIC DIFFRACTED ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. R AND FREER FACTOR VALUES ARE LOWER THAN EXPECTED FOR TWO ANGSTROM DATA. THIS IS MOST LIKELY DUE TO A WEDGE POOR OF ANISOTROPIC DIFFRACTED DATA BUT THE DENSITY LOOKS GOOD THROUGHOUT THE STRUCTURE.
Rfactor
反射数
%反射
Selection details
Rfree
0.26854
1579
5.1 %
RANDOM
Rwork
0.21712
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obs
0.21979
29670
96.38 %
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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: 1.2 Å / 溶媒モデル: MASK