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: 1.54178 Å / 相対比: 1
反射
解像度: 1.8→26.58 Å / Num. obs: 11665 / % possible obs: 98.5 % / 冗長度: 2.9 % / CC1/2: 0.992 / Rmerge(I) obs: 0.035 / Net I/σ(I): 20.2
反射 シェル
解像度: 1.8→1.97 Å / 冗長度: 2.9 % / Rmerge(I) obs: 0.179 / Mean I/σ(I) obs: 5 / Num. unique obs: 2773 / CC1/2: 0.765 / % possible all: 99.4
-
解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.8.0258
精密化
XDS
データ削減
Aimless
データスケーリング
精密化
構造決定の手法: フーリエ合成 開始モデル: in house structure 解像度: 1.801→26.5 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.879 / SU B: 4.627 / SU ML: 0.084 / 交差検証法: FREE R-VALUE / ESU R: 0.147 / ESU R Free: 0.148 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Rfree
0.237
570
4.969 %
Rwork
0.1734
10901
-
all
0.176
-
-
obs
-
11471
96.419 %
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: 17.987 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.326 Å2
0 Å2
-0 Å2
2-
-
-0.312 Å2
0 Å2
3-
-
-
-0.014 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.801→26.5 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
931
0
67
222
1220
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.013
1041
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.017
977
X-RAY DIFFRACTION
r_angle_refined_deg
1.346
1.656
1390
X-RAY DIFFRACTION
r_angle_other_deg
1.255
1.631
2272
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.146
5
116
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.363
21.607
56
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.884
15
178
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.699
15
7
X-RAY DIFFRACTION
r_chiral_restr
0.071
0.2
116
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1111
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
221
X-RAY DIFFRACTION
r_nbd_refined
0.197
0.2
227
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.175
0.2
878
X-RAY DIFFRACTION
r_nbtor_refined
0.169
0.2
495
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.083
0.2
393
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.143
0.2
131
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.228
0.2
9
X-RAY DIFFRACTION
r_nbd_other
0.192
0.2
77
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.17
0.2
27
X-RAY DIFFRACTION
r_mcbond_it
0.96
1.703
461
X-RAY DIFFRACTION
r_mcbond_other
0.956
1.695
460
X-RAY DIFFRACTION
r_mcangle_it
1.675
3.805
578
X-RAY DIFFRACTION
r_mcangle_other
1.676
3.819
579
X-RAY DIFFRACTION
r_scbond_it
1.317
2.07
580
X-RAY DIFFRACTION
r_scbond_other
1.316
2.07
581
X-RAY DIFFRACTION
r_scangle_it
2.199
4.394
812
X-RAY DIFFRACTION
r_scangle_other
2.197
4.394
813
X-RAY DIFFRACTION
r_lrange_it
5.848
17.911
1297
X-RAY DIFFRACTION
r_lrange_other
5.846
17.914
1298
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 (%)
1.801-1.847
0.231
42
0.128
806
X-RAY DIFFRACTION
98.6047
1.847-1.898
0.248
49
0.198
782
X-RAY DIFFRACTION
97.4209
1.898-1.953
0.233
27
0.2
747
X-RAY DIFFRACTION
97.604
1.953-2.013
0.407
51
0.221
744
X-RAY DIFFRACTION
98.513
2.013-2.078
0.221
37
0.215
704
X-RAY DIFFRACTION
96.9895
2.078-2.151
0.271
39
0.19
688
X-RAY DIFFRACTION
98.5095
2.151-2.232
0.206
40
0.174
659
X-RAY DIFFRACTION
97.7622
2.232-2.323
0.23
36
0.166
650
X-RAY DIFFRACTION
98
2.323-2.426
0.176
22
0.168
626
X-RAY DIFFRACTION
97.5904
2.426-2.544
0.323
29
0.161
603
X-RAY DIFFRACTION
96.9325
2.544-2.681
0.255
36
0.168
567
X-RAY DIFFRACTION
97.5728
2.681-2.843
0.293
32
0.167
524
X-RAY DIFFRACTION
97.0332
2.843-3.038
0.192
24
0.169
507
X-RAY DIFFRACTION
97.7901
3.038-3.281
0.207
21
0.154
489
X-RAY DIFFRACTION
96.5909
3.281-3.592
0.199
25
0.153
429
X-RAY DIFFRACTION
94.9791
3.592-4.012
0.175
21
0.149
382
X-RAY DIFFRACTION
91.3832
4.012-4.626
0.198
15
0.155
344
X-RAY DIFFRACTION
91.5816
4.626-5.649
0.24
11
0.184
293
X-RAY DIFFRACTION
91.018
5.649-7.92
0.293
10
0.201
225
X-RAY DIFFRACTION
86.3971
7.92-26
0.1
3
0.1
132
X-RAY DIFFRACTION
78.9474
精密化 TLS
手法: refined / Origin x: 32.7222 Å / Origin y: 10.0162 Å / Origin z: 0.5002 Å