pH: 7.72 詳細: trypsin-benzamidine, P3(1) 2 1 crystals were grown by vapor diffusion, as described for P2(1) 2(1) 2(1) (large cell) (Mangel, et al., Biochemistry 29, 8351-8357, 1990) The crystal was soaked ...詳細: trypsin-benzamidine, P3(1) 2 1 crystals were grown by vapor diffusion, as described for P2(1) 2(1) 2(1) (large cell) (Mangel, et al., Biochemistry 29, 8351-8357, 1990) The crystal was soaked in inhibitor-free solution of 1.84 M MgSO4 . 7 H2O, 150 mM Tris, 1 mM CaCl2, pH 7.72 over a period of several weeks with several replacements of the soaking solution.
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: 1.33→28.9 Å / Num. all: 22066 / % possible obs: 61 % / Observed criterion σ(I): 1 / 冗長度: 1.9 % / Rmerge(I) obs: 0.107 / Net I/σ(I): 5
反射 シェル
解像度: 1.48→1.55 Å / Rmerge(I) obs: 0.269 / Mean I/σ(I) obs: 1.5 / % possible all: 33
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解析
ソフトウェア
名称
バージョン
分類
bioteX
(MSC)
データ収集
bioteX
(MSC)
データ削減
X-PLOR
3.1
モデル構築
Quanta
モデル構築
Insight II
モデル構築
X-PLOR
3.1
精密化
bioteX
データスケーリング
X-PLOR
3.1
位相決定
精密化
構造決定の手法: DIFFERENCE FOURIER PLUS REFINEMENT / 解像度: 1.48→7.5 Å / 交差検証法: X-PLOR / σ(F): 2 詳細: BULK SOLVENT TERMS INCLUDED IN FOB FILE CREATED WITH STANDARD X-PLOR SCRIPT. RESIDUES SIMULTANEOUSLY REFINED IN TWO OR MORE CONFORMATIONS ARE: THR26, VAL31, GLN50, VAL53, LEU67, LYS87, ...詳細: BULK SOLVENT TERMS INCLUDED IN FOB FILE CREATED WITH STANDARD X-PLOR SCRIPT. RESIDUES SIMULTANEOUSLY REFINED IN TWO OR MORE CONFORMATIONS ARE: THR26, VAL31, GLN50, VAL53, LEU67, LYS87, MET104, SER110, SER170, LYS224, SER236. DISORDERED WATERS ARE: HOH262 WHICH IS CLOSE TO HOH308; HOH326 WHICH IS CLOSE TO HOH410; HOH382 WHICH IS CLOSE TO A SYMMETRY-RELATED EQUIVALENT OF HOH384; HOH742 WHICH IS CLOSE TO HOH743; HOH921 WHICH IS CLOSE TO HOH1015; HOH350 WHICH IS CLOSE TO HOH466; HOH436 WHICH IS CLOSE TO HOH769 WHICH IS TO HOH1071; HOH444 WHICH IS CLOSE TO HOH452 AND TO A SYMMETRY-RELATED EQUIVALNET OF HOH454; HOH624 WHICH IS CLOSE TO HOH625; HOH368 WHICH IS CLOSE TO HOH1005; HOH997 WHICH IS CLOSE TO HOH998; HOH920 WHICH IS CLOSE TO A SYMMETRY-RELATED EQUIVALENT OF ITSELF; HOH1108 WHICH IS CLOSE TO A SYMMETRY-RELATED EQUIVALENT OF ITSELF; HOH1027 WHICH IS CLOSE TO A SYMMETRY-RELATED EQUIVALENT OF ITSELF; HOH1030 WHICH IS CLOSE TO HOH1031; HOH1070 WHICH IS CLOSE TO A SYMMETRY-RELATED EQUIVALENT OF ITSELF; HOH1071 WHICH IS CLOSE TO A SYMMETRY-RELATED EQUIVALENT OF ITSELF; HOH451 WHICH IS CLOSE TO A SYMMETRY-RELATED EQUIVALENT OF HOH1013. HIS40 AND HIS91 IS MONOPROTONATED ON THE EPSILON NITROGEN. HIS57 IS MONOPROTONATED ON THE DELTA NITROGEN.