- PDB-3wyx: CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH ... -
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基本情報
登録情報
データベース: PDB / ID: 3wyx
タイトル
CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 6-((3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-2-(cyclohexylamino)nicotinonitrile
要素
Dual specificity protein kinase TTK
キーワード
TRANSFERASE / KINASE / ATP Binding
機能・相同性
機能・相同性情報
protein localization to meiotic spindle midzone / meiotic spindle assembly checkpoint signaling / kinetochore binding / female meiosis chromosome segregation / protein localization to kinetochore / dual-specificity kinase / spindle organization / mitotic spindle assembly checkpoint signaling / protein serine/threonine/tyrosine kinase activity / mitotic spindle organization ...protein localization to meiotic spindle midzone / meiotic spindle assembly checkpoint signaling / kinetochore binding / female meiosis chromosome segregation / protein localization to kinetochore / dual-specificity kinase / spindle organization / mitotic spindle assembly checkpoint signaling / protein serine/threonine/tyrosine kinase activity / mitotic spindle organization / chromosome segregation / kinetochore / spindle / protein tyrosine kinase activity / protein serine kinase activity / protein serine/threonine kinase activity / positive regulation of cell population proliferation / ATP binding / identical protein binding / membrane / nucleus / cytoplasm 類似検索 - 分子機能
Protein kinase Mps1 family / Tetratricopeptide-like helical domain superfamily / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / Phosphorylase Kinase; domain 1 / Phosphorylase Kinase; domain 1 / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain ...Protein kinase Mps1 family / Tetratricopeptide-like helical domain superfamily / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / Phosphorylase Kinase; domain 1 / Phosphorylase Kinase; domain 1 / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta 類似検索 - ドメイン・相同性
IODIDE ION / Chem-O38 / Dual specificity protein kinase TTK 類似検索 - 構成要素
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: 1.5418 Å / 相対比: 1
反射
解像度: 2.9→77.263 Å / Num. all: 8121 / Num. obs: 8121 / % possible obs: 84.9 % / 冗長度: 3.9 % / Rsym value: 0.095 / Net I/σ(I): 9.5
反射 シェル
Diffraction-ID: 1 / Rejects: _
解像度 (Å)
冗長度 (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rpim(I) all
Rsym value
Net I/σ(I) obs
% possible all
2.9-3.06
3.9
0.582
1.3
4697
1214
0.306
0.582
1.9
87.9
3.06-3.24
3.8
0.349
2.2
4396
1144
0.184
0.349
3.2
87.9
3.24-3.47
3.9
0.21
3.7
4063
1043
0.11
0.21
5.1
86.7
3.47-3.74
3.9
0.129
5.8
3871
1000
0.068
0.129
7.9
85.9
3.74-4.1
4
0.091
8
3552
896
0.048
0.091
11
84.8
4.1-4.59
3.9
0.076
8.6
3142
798
0.04
0.076
14.6
83.8
4.59-5.29
4
0.068
9.8
2851
719
0.035
0.068
16.5
83.4
5.29-6.48
4
0.071
9.3
2360
595
0.037
0.071
15.2
80.8
6.48-9.17
3.9
0.055
10.5
1750
453
0.029
0.055
20.1
79
9.17-38.631
3.5
0.056
9.1
896
259
0.033
0.056
26
74.6
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位相決定
位相決定
手法: 分子置換
Phasing MR
最高解像度
最低解像度
Rotation
35.58 Å
3 Å
Translation
35.58 Å
3 Å
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解析
ソフトウェア
名称
バージョン
分類
NB
MOSFLM
データ削減
SCALA
3.3.20
データスケーリング
MOLREP
位相決定
REFMAC
5.7.0029
精密化
PDB_EXTRACT
3.15
データ抽出
CrystalClear
データ収集
精密化
構造決定の手法: 分子置換 / 解像度: 2.9→20 Å / Cor.coef. Fo:Fc: 0.927 / Cor.coef. Fo:Fc free: 0.868 / WRfactor Rfree: 0.2693 / WRfactor Rwork: 0.2261 / FOM work R set: 0.7942 / SU B: 16.491 / SU ML: 0.313 / SU Rfree: 0.4371 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.437 / 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 : REFINED INDIVIDUALLY
Rfactor
反射数
%反射
Selection details
Rfree
0.2725
395
4.9 %
RANDOM
Rwork
0.2317
-
-
-
obs
0.2337
7718
83.79 %
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all
-
7718
-
-
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