解像度: 2.8→2.9 Å / 冗長度: 3.1 % / Rmerge(I) obs: 0.354 / Mean I/σ(I) obs: 2.25 / Rsym value: 0.324 / % possible all: 100
-
解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.2.0003
精密化
ADSC
Quantum
データ収集
DENZO
データ削減
SCALEPACK
データスケーリング
SnB
位相決定
SOLVE
位相決定
RESOLVE
位相決定
精密化
構造決定の手法: 単波長異常分散 / 解像度: 2.8→29.35 Å / Cor.coef. Fo:Fc: 0.923 / Cor.coef. Fo:Fc free: 0.88 / SU B: 34.071 / SU ML: 0.302 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R Free: 0.406 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: The Friedel pairs were used in phasing. Program CNS 1.2 has also been used in refinement
Rfactor
反射数
%反射
Selection details
Rfree
0.25967
505
4.8 %
RANDOM
Rwork
0.19863
-
-
-
obs
0.20172
10089
100 %
-
all
-
21251
-
-
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: 24.309 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.43 Å2
0 Å2
0 Å2
2-
-
-1.98 Å2
0 Å2
3-
-
-
0.55 Å2
Refine analyze
Free
Obs
Luzzati coordinate error
0.47 Å
0.32 Å
Luzzati d res low
-
5 Å
Luzzati sigma a
0.56 Å
0.33 Å
精密化ステップ
サイクル: LAST / 解像度: 2.8→29.35 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
3018
0
0
20
3038
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.033
0.022
3077
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
2.806
1.948
4157
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.975
5
382
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
40.745
23.688
141
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
25.22
15
534
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.766
15
24
X-RAY DIFFRACTION
r_chiral_restr
0.177
0.2
465
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
2327
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
0.299
0.2
1633
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
0.35
0.2
2105
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.198
0.2
104
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
0.34
0.2
17
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.121
0.2
4
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
1.219
1.5
1973
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
2.075
2
3104
X-RAY DIFFRACTION
r_scbond_it
3.575
3
1229
X-RAY DIFFRACTION
r_scangle_it
5.599
4.5
1053
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: 2.8→2.873 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.332
34
-
Rwork
0.234
648
-
obs
-
-
100 %
精密化 TLS
手法: refined / Origin x: 13.3542 Å / Origin y: 5.1715 Å / Origin z: 15.1827 Å