ジャーナル: To be Published タイトル: Structural and Biochemical Analysis of an Aurora B Kinase Mutant Reveals a Multistep Activation Mechanism 著者: Sessa, F. / Villa, F.
THE LIGAND HAS BEEN DEPOSITED UNDER THE HETEROGEN NAME A0P SEE REMARK 3 FOR DETAILS ON REFINEMENT ...THE LIGAND HAS BEEN DEPOSITED UNDER THE HETEROGEN NAME A0P SEE REMARK 3 FOR DETAILS ON REFINEMENT OF THIS COMPOUND.
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: 3→25 Å / Num. obs: 7248 / % possible obs: 99 % / Observed criterion σ(I): 2 / 冗長度: 3.5 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 19.5
反射 シェル
解像度: 3→3.09 Å / 冗長度: 3.5 % / Rmerge(I) obs: 0.35 / Mean I/σ(I) obs: 3.8 / % possible all: 95.4
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.2.0019
精密化
HKL-2000
データ削減
SCALEPACK
データスケーリング
MOLREP
位相決定
精密化
構造決定の手法: 分子置換 / 解像度: 3→50 Å / Cor.coef. Fo:Fc: 0.914 / Cor.coef. Fo:Fc free: 0.87 / SU B: 24.42 / SU ML: 0.436 / 交差検証法: THROUGHOUT / ESU R Free: 0.529 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE AUTHORS NOTICED DURING THE REFINEMENT OF THE A0P LIGAND A DIFFERENCE IN THE CANONICAL CHIRALITY DUE TO THE TORSION OF THE LIGAND ITSELF ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE AUTHORS NOTICED DURING THE REFINEMENT OF THE A0P LIGAND A DIFFERENCE IN THE CANONICAL CHIRALITY DUE TO THE TORSION OF THE LIGAND ITSELF WITHIN THE ACTIVE SITE OF THE ENZYME, AND THEREFORE DECIDED TO DEPOSIT THE COORDINATES AS THEY APPEAR IN THIS ENTRY.
Rfactor
反射数
%反射
Selection details
Rfree
0.29669
347
4.6 %
RANDOM
Rwork
0.23684
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-
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obs
0.23963
7248
99.19 %
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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