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: 0.97949 Å / 相対比: 1
反射
解像度: 1.299→49.53 Å / Num. obs: 28760 / % possible obs: 99.7 % / 冗長度: 5.9 % / CC1/2: 0.999 / Net I/σ(I): 30.5
反射 シェル
解像度: 1.299→1.37 Å / Mean I/σ(I) obs: 11.2 / Num. unique obs: 4083 / CC1/2: 0.987 / % possible all: 98.6
-
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: 1.299→37.725 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.948 / SU B: 0.859 / SU ML: 0.038 / 交差検証法: FREE R-VALUE / ESU R: 0.063 / ESU R Free: 0.064 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Rfree
0.2176
1407
4.902 %
Rwork
0.1915
-
-
all
0.193
-
-
obs
-
28705
99.591 %
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: 17.491 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.211 Å2
0 Å2
0 Å2
2-
-
0.481 Å2
-0 Å2
3-
-
-
-0.271 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.299→37.725 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1043
0
39
201
1283
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
1182
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1096
X-RAY DIFFRACTION
r_angle_refined_deg
1.144
1.664
1615
X-RAY DIFFRACTION
r_angle_other_deg
1.188
1.616
2579
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.123
5
139
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.96
25.172
58
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.372
15
212
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.024
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.057
0.2
147
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1285
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
219
X-RAY DIFFRACTION
r_nbd_refined
0.191
0.2
249
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.16
0.2
976
X-RAY DIFFRACTION
r_nbtor_refined
0.169
0.2
559
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.079
0.2
400
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.117
0.2
133
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.121
0.2
22
X-RAY DIFFRACTION
r_nbd_other
0.201
0.2
79
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.099
0.2
31
X-RAY DIFFRACTION
r_mcbond_it
1.048
2.098
533
X-RAY DIFFRACTION
r_mcbond_other
1.042
2.093
532
X-RAY DIFFRACTION
r_mcangle_it
1.803
4.703
675
X-RAY DIFFRACTION
r_mcangle_other
1.802
4.711
676
X-RAY DIFFRACTION
r_scbond_it
1.362
2.349
649
X-RAY DIFFRACTION
r_scbond_other
1.361
2.348
650
X-RAY DIFFRACTION
r_scangle_it
2.296
5.122
938
X-RAY DIFFRACTION
r_scangle_other
2.294
5.121
939
X-RAY DIFFRACTION
r_lrange_it
5.362
20.877
1475
X-RAY DIFFRACTION
r_lrange_other
5.36
20.875
1476
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20