解像度: 1.9→2 Å / Rmerge(I) obs: 0.217 / % possible all: 90.5
反射
*PLUS
最高解像度: 2 Å / 最低解像度: 20 Å / Num. measured all: 72331
反射 シェル
*PLUS
% possible obs: 90.5 %
-
解析
ソフトウェア
名称
分類
CNS
精密化
DENZO
データ削減
SCALEPACK
データスケーリング
CNS
位相決定
精密化
解像度: 2→8 Å / σ(F): 2 / 立体化学のターゲット値: Engh & Huber 詳細: The structure contains two diclofenac molecules that bind in each of two independent binding sites of the tetramer. Since the binding is along the 2-fold crystallographic axis, an occupancy ...詳細: The structure contains two diclofenac molecules that bind in each of two independent binding sites of the tetramer. Since the binding is along the 2-fold crystallographic axis, an occupancy of 0.5 corresponds to saturation of each of the binding sites. Binding of diclofenac in two symmetry-related binding modes induces alternate side chain conformations for the protein residues Val17, Ser117, and Thr119.
Rfactor
反射数
%反射
Selection details
Rfree
0.215
1590
-
randomly chosen subset of 10 % of the observed reflections
Rwork
0.192
-
-
-
all
-
16078
-
-
obs
-
15655
95 %
-
精密化ステップ
サイクル: LAST / 解像度: 2→8 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1771
0
19
52
1842
拘束条件
Refine-ID
タイプ
Dev ideal
X-RAY DIFFRACTION
c_angle_deg
1.26
X-RAY DIFFRACTION
c_bond_d
0.006
ソフトウェア
*PLUS
名称: CNS / 分類: refinement
精密化
*PLUS
最高解像度: 2 Å / 最低解像度: 8 Å / σ(F): 2 / % reflection Rfree: 10 % / Rfactor obs: 0.192