解像度: 1.96→1.99 Å / 冗長度: 4.6 % / Rmerge(I) obs: 0.566 / Mean I/σ(I) obs: 2.8 / % possible all: 99.4
-
解析
ソフトウェア
名称
バージョン
分類
ADSC
Quantum
データ収集
PHASER
位相決定
REFMAC
5.5.0109
精密化
HKL-2000
データ削減
HKL-2000
データスケーリング
精密化
構造決定の手法: 分子置換 / 解像度: 1.96→107.07 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.958 / SU B: 5.339 / SU ML: 0.073 / 交差検証法: THROUGHOUT / ESU R: 0.121 / ESU R Free: 0.113 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.18582
3256
5.1 %
RANDOM
Rwork
0.1567
-
-
-
obs
0.1582
61133
99.29 %
-
all
-
64653
-
-
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: 1.4 Å / 溶媒モデル: MASK
原子変位パラメータ
Biso mean: 32.663 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.05 Å2
0 Å2
0 Å2
2-
-
1.07 Å2
0 Å2
3-
-
-
-2.12 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.96→107.07 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
4908
0
216
505
5629
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.012
0.022
5314
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.223
2.002
7164
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.647
5
630
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.905
23.75
248
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.5
15
907
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.998
15
37
X-RAY DIFFRACTION
r_chiral_restr
0.092
0.2
753
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.021
3963
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
1.308
1.5
3070
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
2.241
2
4963
X-RAY DIFFRACTION
r_scbond_it
3.704
3
2244
X-RAY DIFFRACTION
r_scangle_it
5.679
4.5
2189
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: 1.96→2.008 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.23
230
-
Rwork
0.196
4367
-
obs
-
-
96.94 %
精密化 TLS
手法: refined / Origin x: 24.8043 Å / Origin y: 42.0219 Å / Origin z: 67.8921 Å