解像度: 2.4→2.63 Å / 冗長度: 4.3 % / Rmerge(I) obs: 0.052 / Mean I/σ(I) obs: 8670 / Rsym value: 0.046 / % possible all: 97.8
-
解析
ソフトウェア
名称
バージョン
分類
HKL-2000
データ収集
SOLVE
位相決定
REFMAC
5.6.0117
精密化
HKL-2000
データ削減
SCALA
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: 1.86→50 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.917 / SU B: 6.158 / SU ML: 0.101 / 交差検証法: THROUGHOUT / ESU R: 0.174 / ESU R Free: 0.168 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
反射数
%反射
Selection details
Rfree
0.2442
900
5.1 %
RANDOM
Rwork
0.18012
-
-
-
obs
0.18317
16763
91.4 %
-
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: MASK
原子変位パラメータ
Biso mean: 23.374 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.55 Å2
0 Å2
-0 Å2
2-
-
-0.94 Å2
0 Å2
3-
-
-
0.39 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.86→50 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1762
0
27
269
2058
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.02
1845
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.361
1.948
2489
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.928
5
231
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.686
25.488
82
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.434
15
303
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
8.684
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.103
0.2
268
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
1392
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
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
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
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: 1.86→1.908 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.286
48
-
Rwork
0.233
907
-
obs
-
-
70.79 %
精密化 TLS
手法: refined / Origin x: 0.0418 Å / Origin y: 14.683 Å / Origin z: 17.7468 Å