温度: 293.15 K / 手法: 蒸気拡散法, シッティングドロップ法 詳細: 30mg/ml of ToxRSp in Tris buffer (20mM Tris, 150mM NaCl, pH7), 0.5 microliters of protein was mixed with 0.5 microliters of crystal condition (0.2 M Magnesium chloride hexahydrate. 0.1 M BIS- ...詳細: 30mg/ml of ToxRSp in Tris buffer (20mM Tris, 150mM NaCl, pH7), 0.5 microliters of protein was mixed with 0.5 microliters of crystal condition (0.2 M Magnesium chloride hexahydrate. 0.1 M BIS-Tris. 5.5. 25 % w/v PEG 3350)
構造決定の手法: 分子置換 開始モデル: Alphafold Model 解像度: 3.002→62.793 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.903 / 交差検証法: FREE R-VALUE / ESU R Free: 0.497 詳細: Hydrogens have been used if present in the input file
Rfactor
反射数
%反射
Rfree
0.2529
260
5.431 %
Rwork
0.2129
4527
-
all
0.215
-
-
obs
-
4787
99.896 %
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: BABINET MODEL PLUS MASK
原子変位パラメータ
Biso mean: 87.359 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.922 Å2
-0.461 Å2
-0 Å2
2-
-
-0.922 Å2
0 Å2
3-
-
-
2.991 Å2
精密化ステップ
サイクル: LAST / 解像度: 3.002→62.793 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1854
0
0
11
1865
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.013
0.012
1887
X-RAY DIFFRACTION
r_angle_refined_deg
1.749
1.63
2565
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.941
5
234
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.465
24.468
94
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.155
15
335
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.217
15
8
X-RAY DIFFRACTION
r_chiral_restr
0.071
0.2
257
X-RAY DIFFRACTION
r_gen_planes_refined
0.011
0.02
1410
X-RAY DIFFRACTION
r_nbd_refined
0.213
0.2
659
X-RAY DIFFRACTION
r_nbtor_refined
0.293
0.2
1265
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.151
0.2
49
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.342
0.2
52
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.428
0.2
4
X-RAY DIFFRACTION
r_mcbond_it
5.626
8.403
942
X-RAY DIFFRACTION
r_mcangle_it
8.9
12.592
1174
X-RAY DIFFRACTION
r_scbond_it
6.724
8.974
945
X-RAY DIFFRACTION
r_scangle_it
10.551
13.212
1391
X-RAY DIFFRACTION
r_lrange_it
14.783
112.976
2550
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20