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: 0.97625 Å / 相対比: 1
反射
解像度: 1.8→79.18 Å / Num. obs: 12890 / % possible obs: 99.9 % / 冗長度: 6.1 % / CC1/2: 0.996 / Net I/σ(I): 10.5
反射 シェル
解像度: 1.8→1.94 Å / 冗長度: 6.1 % / Mean I/σ(I) obs: 2.7 / Num. unique obs: 2595 / CC1/2: 0.781 / % 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
5.8.0257
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: not published 解像度: 1.8→39.59 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.921 / SU B: 4.395 / SU ML: 0.132 / 交差検証法: FREE R-VALUE / ESU R: 0.157 / ESU R Free: 0.152 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Rfree
0.2549
627
4.882 %
Rwork
0.1987
-
-
all
0.201
-
-
obs
-
12844
99.86 %
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
原子変位パラメータ
Biso mean: 29.2 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.497 Å2
0 Å2
0 Å2
2-
-
-0.578 Å2
0 Å2
3-
-
-
-0.919 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.8→39.59 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1062
0
37
196
1295
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.013
1134
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1040
X-RAY DIFFRACTION
r_angle_refined_deg
1.296
1.672
1541
X-RAY DIFFRACTION
r_angle_other_deg
1.185
1.603
2441
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.602
5
128
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
39.533
25.088
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.028
15
198
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
10.948
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.059
0.2
143
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1215
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
209
X-RAY DIFFRACTION
r_nbd_refined
0.195
0.2
254
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.174
0.2
999
X-RAY DIFFRACTION
r_nbtor_refined
0.173
0.2
540
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.081
0.2
430
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.187
0.2
133
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.168
0.2
6
X-RAY DIFFRACTION
r_nbd_other
0.195
0.2
31
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.174
0.2
25
X-RAY DIFFRACTION
r_mcbond_it
2.826
3.568
509
X-RAY DIFFRACTION
r_mcbond_other
2.789
3.55
508
X-RAY DIFFRACTION
r_mcangle_it
4.194
7.983
635
X-RAY DIFFRACTION
r_mcangle_other
4.206
8.009
636
X-RAY DIFFRACTION
r_scbond_it
3.88
4.16
625
X-RAY DIFFRACTION
r_scbond_other
3.877
4.158
626
X-RAY DIFFRACTION
r_scangle_it
6.207
8.93
905
X-RAY DIFFRACTION
r_scangle_other
6.204
8.927
906
X-RAY DIFFRACTION
r_lrange_it
8.454
33.5
1418
X-RAY DIFFRACTION
r_lrange_other
8.454
33.499
1418
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20