解像度: 2.1→2.155 Å / 冗長度: 3.6 % / Mean I/σ(I) obs: 2.3 / Num. unique all: 1787 / Rsym value: 0.41 / % possible all: 96.2
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.1.24
精密化
DENZO
データ削減
SCALEPACK
データスケーリング
SOLVE
位相決定
精密化
構造決定の手法: 分子置換 / 解像度: 2.1→69.01 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.936 / SU B: 4.518 / SU ML: 0.118 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: Isotropic / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.2 / ESU R Free: 0.17 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: Residues 152-160 of chain A and 151-162 of chain B are disordered, with an occupancy of 0. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.23014
1787
5 %
RANDOM
Rwork
0.19489
-
-
-
all
0.19663
35745
-
-
obs
0.19663
33956
99.18 %
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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: BABINET MODEL WITH MASK
原子変位パラメータ
Biso mean: 32.916 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.15 Å2
0 Å2
0 Å2
2-
-
-0.4 Å2
0 Å2
3-
-
-
1.54 Å2
Refine analyze
Luzzati coordinate error obs: 0.136 Å
精密化ステップ
サイクル: LAST / 解像度: 2.1→69.01 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
4154
0
0
130
4284
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.02
0.021
4039
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
3546
X-RAY DIFFRACTION
r_angle_refined_deg
1.588
1.915
5477
X-RAY DIFFRACTION
r_angle_other_deg
0.826
3
8184
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.071
5
483
X-RAY DIFFRACTION
r_chiral_restr
0.096
0.2
568
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
4551
X-RAY DIFFRACTION
r_gen_planes_other
0.006
0.02
908
X-RAY DIFFRACTION
r_nbd_refined
0.23
0.3
917
X-RAY DIFFRACTION
r_nbd_other
0.253
0.3
3904
X-RAY DIFFRACTION
r_nbtor_other
0.097
0.5
2130
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.221
0.5
213
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.241
0.3
16
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.343
0.3
118
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.282
0.5
35
X-RAY DIFFRACTION
r_mcbond_it
1.722
2
2418
X-RAY DIFFRACTION
r_mcangle_it
2.914
3
3847
X-RAY DIFFRACTION
r_scbond_it
1.698
2
1621
X-RAY DIFFRACTION
r_scangle_it
2.673
3
1630
LS精密化 シェル
解像度: 2.1→2.155 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.304
137
-
Rwork
0.26
2393
-
obs
-
1787
96.2 %
精密化 TLS
手法: refined / Origin x: 33.957 Å / Origin y: 41.794 Å / Origin z: 17.269 Å