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: 0.979 Å / 相対比: 1
反射
解像度: 1.9→30 Å / Num. obs: 41038 / % possible obs: 98.4 % / Observed criterion σ(I): -3 / 冗長度: 6 % / Rmerge(I) obs: 0.092 / Net I/σ(I): 21.1
反射 シェル
解像度: 1.9→1.97 Å / 冗長度: 4.6 % / Rmerge(I) obs: 0.299 / Mean I/σ(I) obs: 3.3 / % possible all: 92.2
-
解析
ソフトウェア
名称
バージョン
分類
ADSC
Quantum
データ収集
SnB
位相決定
REFMAC
5.2.0019
精密化
HKL-2000
データ削減
SCALEPACK
データスケーリング
精密化
構造決定の手法: 単波長異常分散 / 解像度: 1.9→22.43 Å / Cor.coef. Fo:Fc: 0.915 / Cor.coef. Fo:Fc free: 0.909 / SU B: 8.109 / SU ML: 0.11 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.198 / ESU R Free: 0.167 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: Authors explanation on why Rfree/R are high at this resolution: The analyses of the Patterson function reveals a significant off-origin peak that is 56.98 % of the origin peak, indicating ...詳細: Authors explanation on why Rfree/R are high at this resolution: The analyses of the Patterson function reveals a significant off-origin peak that is 56.98 % of the origin peak, indicating pseudo translational symmetry. The chance of finding a peak of this or larger height by random in a structure without pseudo translational symmetry is equal to the 2.5284e-05. The detected tranlational NCS is most likely also responsible for the elevated intensity ratio. The results of the L-test indicate that the intensity statistics behave as expected. No twinning is suspected.
Rfactor
反射数
%反射
Selection details
Rfree
0.28875
1006
5.2 %
RANDOM
Rwork
0.27544
-
-
-
obs
0.27613
18375
100 %
-
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 WITH MASK
原子変位パラメータ
Biso mean: 23.793 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.05 Å2
0 Å2
0 Å2
2-
-
0.1 Å2
0 Å2
3-
-
-
-0.05 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.9→22.43 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1494
0
10
121
1625
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.022
1529
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.258
2.014
2064
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.789
5
202
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
29.552
22.857
56
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.707
15
285
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
14.98
15
16
X-RAY DIFFRACTION
r_chiral_restr
0.071
0.2
258
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1086
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
0.23
0.2
629
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
0.294
0.2
1029
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.142
0.2
105
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.276
0.2
78
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.216
0.2
11
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
0.423
0.2
1
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
0.571
1.5
997
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.125
2
1589
X-RAY DIFFRACTION
r_scbond_it
2.332
3
532
X-RAY DIFFRACTION
r_scangle_it
3.721
4.5
472
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS精密化 シェル
解像度: 1.9→1.949 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.292
59
-
Rwork
0.267
1042
-
obs
-
-
100 %
精密化 TLS
手法: refined / Origin x: 31.1109 Å / Origin y: 14.653 Å / Origin z: 18.9432 Å