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: 0.966 Å / 相対比: 1
反射
解像度: 1.44→38.359 Å / Num. obs: 71974 / % possible obs: 98.7 % / 冗長度: 3.1 % / CC1/2: 0.997 / Rmerge(I) obs: 0.075 / Net I/σ(I): 9.1
反射 シェル
解像度: 1.44→1.469 Å / 冗長度: 3 % / Mean I/σ(I) obs: 2.1 / Num. unique obs: 3466 / CC1/2: 0.779 / Rrim(I) all: 0.431 / % possible all: 99.3
-
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: 分子置換 開始モデル: in house structure 解像度: 1.444→38.359 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.94 / SU B: 1.324 / SU ML: 0.051 / 交差検証法: FREE R-VALUE / ESU R: 0.077 / ESU R Free: 0.076 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Rfree
0.21
1169
4.993 %
Rwork
0.1843
22242
-
all
0.186
-
-
obs
-
23411
98.677 %
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: 13.559 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.31 Å2
-0 Å2
0 Å2
2-
-
-0.217 Å2
-0 Å2
3-
-
-
-0.093 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.444→38.359 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1062
0
34
242
1338
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.003
0.013
1130
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1033
X-RAY DIFFRACTION
r_angle_refined_deg
1.158
1.676
1535
X-RAY DIFFRACTION
r_angle_other_deg
1.207
1.594
2424
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.131
5
128
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.909
25.088
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
10.846
15
198
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
12.541
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.058
0.2
143
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1273
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
208
X-RAY DIFFRACTION
r_nbd_refined
0.195
0.2
252
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.164
0.2
937
X-RAY DIFFRACTION
r_nbtor_refined
0.169
0.2
531
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.081
0.2
396
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.121
0.2
167
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.061
0.2
7
X-RAY DIFFRACTION
r_nbd_other
0.157
0.2
39
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.097
0.2
31
X-RAY DIFFRACTION
r_mcbond_it
0.814
1.614
509
X-RAY DIFFRACTION
r_mcbond_other
0.813
1.614
510
X-RAY DIFFRACTION
r_mcangle_it
1.41
3.611
636
X-RAY DIFFRACTION
r_mcangle_other
1.413
3.622
636
X-RAY DIFFRACTION
r_scbond_it
1.128
1.826
621
X-RAY DIFFRACTION
r_scbond_other
1.127
1.826
622
X-RAY DIFFRACTION
r_scangle_it
1.898
3.964
895
X-RAY DIFFRACTION
r_scangle_other
1.897
3.964
896
X-RAY DIFFRACTION
r_lrange_it
4.649
16.783
1411
X-RAY DIFFRACTION
r_lrange_other
4.196
15.568
1337
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20