構造決定の手法: 分子置換 開始モデル: From AlphaFold2 解像度: 3.36→74.97 Å / SU ML: 0.5011 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 32.4513 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2 詳細: Hydrogen atoms were added in calculated positions with the PHENIX.READYSET tool. Isotropic displacement parameters (ADPs) were refined for all non-hydrogen atoms. TLS rigid body refinement of ...詳細: Hydrogen atoms were added in calculated positions with the PHENIX.READYSET tool. Isotropic displacement parameters (ADPs) were refined for all non-hydrogen atoms. TLS rigid body refinement of anisotropic ADPs was performed in the final refinement cycles using three rigid body groups for the protein chain, estimated by PHENIX from a prior fully isotropic refinement. Relative X-ray/stereochemistry and X-ray/ADP weights were optimized to reduce the gap between R-work and R-free.
Rfactor
反射数
%反射
Rfree
0.2751
393
5.03 %
Rwork
0.215
7420
-
obs
0.2182
7813
66.95 %
溶媒の処理
減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL
原子変位パラメータ
Biso mean: 103.68 Å2
精密化ステップ
サイクル: LAST / 解像度: 3.36→74.97 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
3926
0
6
0
3932
拘束条件
Refine-ID
タイプ
Dev ideal
数
X-RAY DIFFRACTION
f_bond_d
0.002
4002
X-RAY DIFFRACTION
f_angle_d
0.4866
5433
X-RAY DIFFRACTION
f_chiral_restr
0.0393
611
X-RAY DIFFRACTION
f_plane_restr
0.0042
722
X-RAY DIFFRACTION
f_dihedral_angle_d
12.2164
1486
LS精密化 シェル
解像度 (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
3.36-3.84
0.4556
44
0.303
1105
X-RAY DIFFRACTION
30.91
3.91-4.85
0.2873
163
0.238
2909
X-RAY DIFFRACTION
88.66
4.85-74.97
0.2547
186
0.1932
3406
X-RAY DIFFRACTION
89.29
精密化 TLS
手法: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
2.14987098248
1.5490283517
-1.07906058714
3.63037100522
-0.106877044605
1.46860320456
-0.01921302554
0.349120713682
0.225577327162
-0.121739376003
0.0385327188462
0.342404772662
-0.168029496401
0.186552293496
0.0147481639423
0.817180739489
0.0587921799476
-0.129641635107
0.735207316342
0.0405712930104
0.742790867261
7.48296345707
31.8329912152
30.6109859965
2
1.11890949909
-0.144868522135
-0.702760376034
2.15891333351
-1.69358983944
1.89277018815
0.0747740567023
0.0561173158094
-0.166016167617
0.195867594713
-0.709109280932
-0.304945952006
-0.320976225136
0.732845280562
0.503347976921
0.90232334877
-0.239877893292
-0.138723835835
1.02039315628
0.0748141323416
0.839523177683
13.3744185241
19.2525431272
63.5110445702
3
2.6099275567
1.71330806964
-0.299049134556
4.36601774178
-0.894054412373
2.68990549563
0.0442985667565
-0.0402511354065
-0.555047456897
-0.290538725409
-0.128212565969
-0.0122812467993
0.485534646936
0.138307033922
0.0329628274087
1.0035835884
0.0109725540261
-0.0828292170834
0.638586312739
-0.00856792235494
0.673273215725
-7.45263622979
-6.54425055726
60.6277316889
精密化 TLSグループ
Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A