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: 0.92 Å / 相対比: 1
反射
解像度: 1.26→16.66 Å / Num. obs: 35636 / % possible obs: 99.1 % / 冗長度: 6.2 % / CC1/2: 0.999 / Rmerge(I) obs: 0.043 / Net I/σ(I): 27.4
反射 シェル
解像度: 1.26→1.29 Å / Rmerge(I) obs: 0.551 / Mean I/σ(I) obs: 2.5 / Num. unique obs: 2463 / CC1/2: 0.818 / % possible all: 95.5
-
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: in house structure 解像度: 1.26→16.657 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.961 / SU B: 0.902 / SU ML: 0.039 / 交差検証法: FREE R-VALUE / ESU R: 0.055 / ESU R Free: 0.055 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Rfree
0.2138
1782
5.01 %
Rwork
0.1957
33784
-
all
0.197
-
-
obs
-
35566
98.858 %
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: 19.953 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.482 Å2
0 Å2
0 Å2
2-
-
0.325 Å2
-0 Å2
3-
-
-
-0.807 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.26→16.657 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1046
0
28
258
1332
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
1132
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1048
X-RAY DIFFRACTION
r_angle_refined_deg
1.159
1.665
1547
X-RAY DIFFRACTION
r_angle_other_deg
1.176
1.614
2468
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.919
5
132
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.481
25.088
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.934
15
203
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
9.661
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.055
0.2
146
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1214
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
210
X-RAY DIFFRACTION
r_nbd_refined
0.185
0.2
221
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.162
0.2
897
X-RAY DIFFRACTION
r_nbtor_refined
0.169
0.2
532
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.079
0.2
386
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.109
0.2
176
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.182
0.2
12
X-RAY DIFFRACTION
r_nbd_other
0.168
0.2
46
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.064
0.2
36
X-RAY DIFFRACTION
r_mcbond_it
1.132
2.437
507
X-RAY DIFFRACTION
r_mcbond_other
1.132
2.431
506
X-RAY DIFFRACTION
r_mcangle_it
1.923
5.471
634
X-RAY DIFFRACTION
r_mcangle_other
1.921
5.481
635
X-RAY DIFFRACTION
r_scbond_it
1.394
2.648
625
X-RAY DIFFRACTION
r_scbond_other
1.395
2.65
624
X-RAY DIFFRACTION
r_scangle_it
2.353
5.813
909
X-RAY DIFFRACTION
r_scangle_other
2.351
5.812
910
X-RAY DIFFRACTION
r_lrange_it
5.513
24.105
1439
X-RAY DIFFRACTION
r_lrange_other
4.886
22.232
1348
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20