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: 0.984 Å / 相対比: 1
反射
解像度: 1.749→89.45 Å / Num. obs: 32901 / % possible obs: 99.9 % / 冗長度: 6.5 % / CC1/2: 0.999 / Rmerge(I) obs: 0.065 / Net I/σ(I): 15.3
反射 シェル
解像度: 1.75→1.87 Å / 冗長度: 6.5 % / Rmerge(I) obs: 0.605 / Mean I/σ(I) obs: 2.6 / Num. unique obs: 5836 / CC1/2: 0.848 / % possible all: 99.9
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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: 分子置換 開始モデル: in house 解像度: 1.749→57.581 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.938 / SU B: 2.547 / SU ML: 0.08 / 交差検証法: FREE R-VALUE / ESU R: 0.121 / ESU R Free: 0.117 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Rfree
0.2202
1593
4.851 %
Rwork
0.1827
31248
-
all
0.185
-
-
obs
-
32841
99.924 %
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: 32.526 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.246 Å2
0 Å2
-0 Å2
2-
-
-0.881 Å2
-0 Å2
3-
-
-
-0.365 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.749→57.581 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2259
0
42
373
2674
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
2485
X-RAY DIFFRACTION
r_bond_other_d
0.004
0.017
2348
X-RAY DIFFRACTION
r_angle_refined_deg
1.161
1.642
3389
X-RAY DIFFRACTION
r_angle_other_deg
1.231
1.591
5427
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.805
5
315
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.896
20.423
142
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.621
15
429
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.323
15
25
X-RAY DIFFRACTION
r_chiral_restr
0.057
0.2
299
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
2838
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
613
X-RAY DIFFRACTION
r_nbd_refined
0.195
0.2
463
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.176
0.2
2129
X-RAY DIFFRACTION
r_nbtor_refined
0.161
0.2
1173
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.076
0.2
1032
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.161
0.2
282
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.058
0.2
1
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.163
0.2
18
X-RAY DIFFRACTION
r_nbd_other
0.173
0.2
72
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.166
0.2
32
X-RAY DIFFRACTION
r_mcbond_it
2.151
4.095
1177
X-RAY DIFFRACTION
r_mcbond_other
2.15
4.091
1176
X-RAY DIFFRACTION
r_mcangle_it
3.205
9.19
1483
X-RAY DIFFRACTION
r_mcangle_other
3.204
9.198
1484
X-RAY DIFFRACTION
r_scbond_it
3.012
4.671
1308
X-RAY DIFFRACTION
r_scbond_other
3.011
4.67
1309
X-RAY DIFFRACTION
r_scangle_it
4.731
10.22
1893
X-RAY DIFFRACTION
r_scangle_other
4.729
10.219
1894
X-RAY DIFFRACTION
r_lrange_it
6.605
38.503
2952
X-RAY DIFFRACTION
r_lrange_other
6.604
38.496
2953
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20