手法: 蒸気拡散法 / pH: 7.5 詳細: trypsin-benzamidine, P2(1)2(1)2(1) 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 a ...詳細: trypsin-benzamidine, P2(1)2(1)2(1) 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 a solution of 85 % saturated MgSO4 . 7 H2O, 1 mM CaCl2, 2.0 % DMSO, 100 mM Tris, pH 7.50., VAPOR DIFFUSION
構造決定の手法: DIFFERENCE FOURIER PLUS REFINEMENT / 解像度: 1.43→7.5 Å / 交差検証法: X-PLOR / σ(F): 1.7 詳細: Bulk solvent terms included in Fob file created with standard X-PLOR script. Residues simultaneously refined in two or more conformations are: Gln50, Val53, Ser61, Leu67, Lys87, Met104, ...詳細: Bulk solvent terms included in Fob file created with standard X-PLOR script. Residues simultaneously refined in two or more conformations are: Gln50, Val53, Ser61, Leu67, Lys87, Met104, Ser110, Ser170, Ser236. Disordered waters are: HOH344 which is close to HOH347; HOH349 which is close to HOH601 which is close to HOH382; HOH365 which is close to HOH366; HOH702 which is close to HOH704; HOH789 which is close to a symmetry-related equivalent of itself. HOH371 WHICH IS CLOSE TO A SYMMETRY_RELATED EQUIVALENT OF ITSELF. HOH859 WHICH IS CLOSE TO HOH861; HOH296 WHICH IS CLOSE TO A SYMMETRY_RELATED EQUIVALENT OF ITSELF; HIS91 is MONOPROTONATED ON THE EPSILON NITROGEN. HIS 40 and HIS57 are DIPROTONATED.
Rfactor
反射数
%反射
Rfree
0.221
3987
10 %
Rwork
0.197
-
-
obs
0.197
39655
75 %
精密化ステップ
サイクル: LAST / 解像度: 1.43→7.5 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
3302
0
30
657
3989
拘束条件
Refine-ID
タイプ
Dev ideal
X-RAY DIFFRACTION
x_bond_d
0.017
X-RAY DIFFRACTION
x_angle_deg
3.7
X-RAY DIFFRACTION
x_dihedral_angle_d
26.6
X-RAY DIFFRACTION
x_improper_angle_d
0.61
LS精密化 シェル
解像度: 1.43→1.49 Å / Total num. of bins used: 8
Rfactor
反射数
%反射
Rfree
0.382
257
-
Rwork
0.375
2298
-
obs
-
-
39.1 %
Xplor file
Refine-ID
Serial no
Param file
Topol file
X-RAY DIFFRACTION
1
tr5402b_parmallh3x.pro
tr5402b_topallh6x.pro
X-RAY DIFFRACTION
2
tr5402b_param11_ucsf.wat
ソフトウェア
*PLUS
名称: X-PLOR / バージョン: 3.1 / 分類: refinement
精密化
*PLUS
最高解像度: 1.21 Å / 最低解像度: 7.5 Å / σ(F): 1.7 / % reflection Rfree: 10 % / Rfactor obs: 0.194