解像度: 1.73→1.77 Å / 冗長度: 6.3 % / Rmerge(I) obs: 0.623 / Mean I/σ(I) obs: 2.01 / Num. unique all: 2998 / Χ2: 0.933 / % possible all: 81.5
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解析
ソフトウェア
名称
バージョン
分類
NB
DENZO
データ削減
SCALEPACK
データスケーリング
REFMAC
5.2.0019
精密化
PDB_EXTRACT
3.004
データ抽出
SBC-Collect
データ収集
HKL-3000
データ削減
SHELXD
位相決定
MLPHARE
位相決定
直接法
位相決定
SOLVE
位相決定
RESOLVE
位相決定
HKL-3000
位相決定
精密化
構造決定の手法: 単波長異常分散 / 解像度: 1.73→35.6 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.954 / SU B: 4.274 / SU ML: 0.072 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.113 / ESU R Free: 0.109 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ELECTRON DENSITY INDICATES THAT AN INDOLE DERIVATIVE, MODELED AS INDOLE-3-CARBOXALDEHYDE (I3A), IS LOCATED IN PUTATIVE ACTIVE SITE OF ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ELECTRON DENSITY INDICATES THAT AN INDOLE DERIVATIVE, MODELED AS INDOLE-3-CARBOXALDEHYDE (I3A), IS LOCATED IN PUTATIVE ACTIVE SITE OF EACH MONOMER. HOWEVER, AUTHORS DO NOT EXCLUDE POSSIBILITY THAT ANOTHER LIGAND IS PRESENT IN THE STRUCTURE.
Rfactor
反射数
%反射
Selection details
Rfree
0.197
2589
5.1 %
RANDOM
Rwork
0.159
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all
0.161
51009
-
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obs
0.161
51009
98.15 %
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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