構造決定の手法: 多波長異常分散 / 解像度: 3.2→19.8 Å / Cor.coef. Fo:Fc: 0.901 / Cor.coef. Fo:Fc free: 0.922 / SU B: 57.322 / SU ML: 0.412 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.551 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.262
224
9.6 %
RANDOM
Rwork
0.256
-
-
-
all
0.262
-
-
-
obs
-
2343
100 %
-
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: 1.4 Å / 溶媒モデル: MASK
原子変位パラメータ
Biso mean: 101.166 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.38 Å2
0 Å2
0 Å2
2-
-
-0.31 Å2
0 Å2
3-
-
-
-0.06 Å2
精密化ステップ
サイクル: LAST / 解像度: 3.2→19.8 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
898
0
0
0
898
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.022
909
X-RAY DIFFRACTION
r_angle_refined_deg
1.208
2.002
1222
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
1.093
5
108
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
43.104
24.348
46
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.455
15
186
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.079
15
9
X-RAY DIFFRACTION
r_chiral_restr
0.077
0.2
140
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
671
X-RAY DIFFRACTION
r_nbd_refined
0.299
0.2
399
X-RAY DIFFRACTION
r_nbtor_refined
0.343
0.2
625
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.164
0.2
22
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.302
0.2
64
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.155
0.2
12
X-RAY DIFFRACTION
r_mcbond_it
1.752
1.5
545
X-RAY DIFFRACTION
r_mcangle_it
3.261
2
888
X-RAY DIFFRACTION
r_scbond_it
1.891
3
364
X-RAY DIFFRACTION
r_scangle_it
3.18
4.5
334
LS精密化 シェル
解像度: 3.201→3.282 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.329
8
-
Rwork
0.328
120
-
obs
-
128
100 %
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
0.4642
0.7328
-0.3318
1.1625
-0.596
1.1773
-0.1514
0.0192
-0.1503
-0.0171
0.143
-0.0649
-0.1598
-0.0463
0.0085
0.7562
-0.0155
0.0633
0.6027
0.0251
0.8107
41.525
39.3401
7.8227
2
3.4456
-3.5447
2.2277
21.8997
-15.288
20.4498
-0.4784
-1.4012
0.064
2.5331
0.8046
1.582
-1.1697
-0.0905
-0.3262
0.5289
0.0033
0.1423
0.7304
0.0217
0.7915
40.641
32.1217
29.1211
3
19.1354
7.302
-16.1705
5.2124
-3.3408
16.9659
1.2821
-1.8568
0.4718
0.7602
-1.6633
-0.4665
0.6017
2.6579
0.3812
1.0629
0.1682
-0.1137
0.9383
-0.0856
0.5532
51.2222
29.2278
33.5375
4
1.8668
2.416
4.8382
3.6832
6.1894
12.5488
-0.8327
-0.7434
-0.5744
0.3811
0.548
0.2821
-0.2216
-0.2278
0.2847
0.5666
-0.0265
0.0159
0.7827
0.1595
0.631
33.1295
31.3466
17.8853
精密化 TLSグループ
Refine-ID: X-RAY DIFFRACTION / Selection: ALL / Auth asym-ID: A / Label asym-ID: A