モノクロメーター: Single crystal Si(111) bent monochromator (horizontal focusing) プロトコル: MAD / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
ID
波長 (Å)
相対比
1
0.91837
1
2
0.979156
1
3
0.979535
1
反射
解像度: 1.55→29.3 Å / Num. obs: 32369 / % possible obs: 76.7 % / 冗長度: 3.4 % / Rmerge(I) obs: 0.077 / Rsym value: 0.077 / Net I/σ(I): 5.9
反射 シェル
Diffraction-ID: 1
解像度 (Å)
% possible obs (%)
冗長度 (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Rsym value
% possible all
1.55-1.63
30.6
2.1
0.406
1.3
1836
0.406
30.6
1.63-1.73
45.8
2.5
0.28
2.7
2612
0.28
1.73-1.85
64.3
3
0.205
3.6
3466
0.205
1.85-2
93.2
3.5
0.15
4.6
4675
0.15
2-2.19
99.8
3.7
0.108
6.2
4663
0.108
2.19-2.45
99.8
3.7
0.088
7.3
4219
0.088
2.45-2.83
99.7
3.7
0.078
7.9
3748
0.078
2.83-3.47
99.5
3.7
0.059
9.8
3193
0.059
3.47-4.9
99.5
3.6
0.056
9.6
2524
0.056
4.9-29.29
97.8
3.4
0.065
6.9
1433
0.065
-
位相決定
位相決定
手法: 多波長異常分散
-
解析
ソフトウェア
名称
バージョン
分類
NB
REFMAC
5.2.0005
精密化
SCALA
データスケーリング
PDB_EXTRACT
1.601
データ抽出
MOSFLM
データ削減
CCP4
(SCALA)
データスケーリング
SHARP
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 1.55→29.3 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.953 / SU B: 2.569 / SU ML: 0.047 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.086 / ESU R Free: 0.089 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: (1) HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. (2) THE NOMINAL RESOLUTION IS 1.70 A WITH 3511 OBSERVED REFLECTIONS BETWEEN 1.70-1.55 (34.9% COMPLETE FOR THIS SHELL) INCLUDED IN THE ...詳細: (1) HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. (2) THE NOMINAL RESOLUTION IS 1.70 A WITH 3511 OBSERVED REFLECTIONS BETWEEN 1.70-1.55 (34.9% COMPLETE FOR THIS SHELL) INCLUDED IN THE REFINEMENT. (3) TLSMD WAS USED TO EVALUATE TLS GROUPINGS. (4) K+ AND CL- IONS WERE MODELED BASED ON DENSITY HEIGHT, COORDINATION, ENVIRONMENT AND CRYSTALLIZATION CONDITIONS. (5) THERE IS SOME DIFFERENCE DENSITY NEAR GLU-40 THAT WAS LEFT UNMODELED. THE HOMOLOGOUS SITE IN 1E1A IS A LOW AFINITY CA2+ BINDING SITE. THE DENSITY DOES NOT LOOK LIKE CA2+ IN THIS STRUCTURE.
Rfactor
反射数
%反射
Selection details
Rfree
0.176
1606
5 %
RANDOM
Rwork
0.137
-
-
-
all
0.139
-
-
-
obs
0.13911
30729
76.58 %
-
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 WITH MASK
原子変位パラメータ
Biso mean: 11.803 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.92 Å2
0 Å2
0 Å2
2-
-
0.01 Å2
0 Å2
3-
-
-
-0.93 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.55→29.3 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2229
0
6
378
2613
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.022
2332
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2128
X-RAY DIFFRACTION
r_angle_refined_deg
1.528
1.959
3180
X-RAY DIFFRACTION
r_angle_other_deg
0.81
3
4938
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.168
5
310
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
29.808
23.232
99
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.549
15
369
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
12.506
15
17
X-RAY DIFFRACTION
r_chiral_restr
0.097
0.2
355
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
2656
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
484
X-RAY DIFFRACTION
r_nbd_refined
0.207
0.2
361
X-RAY DIFFRACTION
r_nbd_other
0.192
0.2
2123
X-RAY DIFFRACTION
r_nbtor_refined
0.169
0.2
1140
X-RAY DIFFRACTION
r_nbtor_other
0.083
0.2
1435
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.151
0.2
231
X-RAY DIFFRACTION
r_metal_ion_refined
0.107
0.2
4
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.068
0.2
5
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.25
0.2
42
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.154
0.2
23
X-RAY DIFFRACTION
r_mcbond_it
1.684
3
1480
X-RAY DIFFRACTION
r_mcbond_other
0.524
3
614
X-RAY DIFFRACTION
r_mcangle_it
2.701
5
2381
X-RAY DIFFRACTION
r_scbond_it
4.138
8
857
X-RAY DIFFRACTION
r_scangle_it
6.241
11
791
LS精密化 シェル
解像度: 1.55→1.591 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.258
42
-
Rwork
0.223
784
-
obs
-
-
26.68 %
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
9.12
-1.7706
4.9117
2.795
-0.3241
5.3446
0.1602
0.1087
-0.0755
-0.0338
-0.0748
0.0029
0.5045
-0.0651
-0.0854
0.0484
0.0143
0.0298
0.0016
-0.0026
-0.0133
9.435
27.777
-7.397
2
0.134
0.2173
0.1624
1.4117
-0.1949
1.7559
-0.0074
0.0073
-0.0094
0.0021
-0.0261
-0.1599
0.1372
0.2176
0.0334
-0.0121
0.009
0.0022
0.0555
0.0194
0.0246
19.814
38.743
12.746
3
0.4484
-0.0004
0.2706
0.4628
-0.3687
1.6105
-0.0243
-0.0831
0.0418
0.0882
-0.0005
0.0335
-0.1118
-0.1358
0.0249
0.0057
0.012
0.0059
0.0262
0.001
0.0067
7.157
48.255
16.944
4
0.4269
-0.0839
0.127
1.0624
0.0913
1.2418
0.0055
-0.0019
-0.0066
-0.1381
-0.0559
0.0607
-0.0375
-0.1914
0.0503
-0.0172
0.0112
-0.005
0.0364
-0.0009
-0.0024
0.882
43.323
0.195
5
2.6373
1.835
-1.0237
2.6797
-0.2524
3.4441
0.0379
0.0835
0.0417
-0.126
0.0674
-0.0364
0.1191
0.0857
-0.1052
0.0058
0.0234
0.0022
0.0325
0.0184
0.0384
14.116
36.303
-0.544
6
0.8486
0.3033
0.6847
1.4553
0.3686
2.495
0.1042
-0.0797
-0.1065
-0.0293
-0.0504
0.0613
0.3619
-0.1144
-0.0539
0.0287
-0.0073
0.0136
0.0423
0.0218
0.0297
12.224
32.729
4.769
精密化 TLSグループ
Refine-ID: X-RAY DIFFRACTION / Selection: all / Auth asym-ID: A / Label asym-ID: A