解像度: 1.95→2.06 Å / 冗長度: 7.4 % / Rmerge(I) obs: 0.61 / Mean I/σ(I) obs: 3.3 / Num. unique all: 3903 / % possible all: 99.7
-
解析
ソフトウェア
名称
バージョン
分類
Blu-Ice
データ収集
PHASER
位相決定
REFMAC
5.5.0109
精密化
XDS
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: 分子置換 / 解像度: 1.95→53.75 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.943 / SU B: 5.926 / SU ML: 0.085 / 交差検証法: THROUGHOUT / ESU R: 0.142 / ESU R Free: 0.129 / 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
0.20552
1363
5 %
RANDOM
Rwork
0.17489
-
-
-
all
0.17645
25800
-
-
obs
0.17645
25800
99.59 %
-
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: 25.357 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.31 Å2
0 Å2
0 Å2
2-
-
0.56 Å2
0 Å2
3-
-
-
-0.86 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.95→53.75 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2400
0
75
84
2559
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.026
0.022
2567
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
2.005
2.001
3495
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.532
5
311
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.809
23.793
116
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.881
15
424
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.286
15
17
X-RAY DIFFRACTION
r_chiral_restr
0.149
0.2
385
X-RAY DIFFRACTION
r_gen_planes_refined
0.011
0.021
1949
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
1.155
1.5
1536
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.865
2
2480
X-RAY DIFFRACTION
r_scbond_it
3.064
3
1031
X-RAY DIFFRACTION
r_scangle_it
4.342
4.5
1011
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: 1.95→2.001 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.301
106
-
Rwork
0.235
1879
-
obs
-
-
99.95 %
精密化 TLS
手法: refined / Origin x: 7.292 Å / Origin y: -5.585 Å / Origin z: -10.774 Å