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: 1.76→42.44 Å / Num. obs: 12247 / % possible obs: 97.5 % / 冗長度: 3.4 % / CC1/2: 0.997 / Rmerge(I) obs: 0.079 / Net I/σ(I): 11.5
反射 シェル
解像度: 1.76→1.86 Å / 冗長度: 3.3 % / Rmerge(I) obs: 0.467 / Mean I/σ(I) obs: 2.7 / Num. unique obs: 1783 / CC1/2: 0.809 / % possible all: 99.6
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.8.0267
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: 1.762→32.14 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.946 / SU B: 2.595 / SU ML: 0.081 / 交差検証法: FREE R-VALUE / ESU R: 0.124 / ESU R Free: 0.113 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Rfree
0.1893
617
5.055 %
Rwork
0.1561
11588
-
all
0.158
-
-
obs
-
12205
96.788 %
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: 20.143 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.192 Å2
-0 Å2
-0 Å2
2-
-
-0.541 Å2
0 Å2
3-
-
-
0.733 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.762→32.14 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
919
0
35
273
1227
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.004
0.013
1019
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
953
X-RAY DIFFRACTION
r_angle_refined_deg
1.187
1.65
1374
X-RAY DIFFRACTION
r_angle_other_deg
1.226
1.635
2203
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.184
5
118
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
29.218
21.356
59
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.477
15
179
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.209
15
8
X-RAY DIFFRACTION
r_chiral_restr
0.064
0.2
118
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1215
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
245
X-RAY DIFFRACTION
r_nbd_refined
0.189
0.2
228
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.167
0.2
797
X-RAY DIFFRACTION
r_nbtor_refined
0.163
0.2
487
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.079
0.2
350
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.165
0.2
191
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.028
0.2
1
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.148
0.2
13
X-RAY DIFFRACTION
r_nbd_other
0.177
0.2
65
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.119
0.2
45
X-RAY DIFFRACTION
r_mcbond_it
1.418
2.145
464
X-RAY DIFFRACTION
r_mcbond_other
1.384
2.133
462
X-RAY DIFFRACTION
r_mcangle_it
2.471
4.785
585
X-RAY DIFFRACTION
r_mcangle_other
2.476
4.804
585
X-RAY DIFFRACTION
r_scbond_it
1.833
2.535
555
X-RAY DIFFRACTION
r_scbond_other
1.831
2.537
556
X-RAY DIFFRACTION
r_scangle_it
3.106
5.458
789
X-RAY DIFFRACTION
r_scangle_other
3.104
5.462
790
X-RAY DIFFRACTION
r_lrange_it
7.286
23.559
1320
X-RAY DIFFRACTION
r_lrange_other
6.308
20.548
1219
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20