解像度: 1.5→18.57 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.972 / SU B: 0.991 / SU ML: 0.038 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.066 / ESU R Free: 0.057 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. The Rfree set was correctly assigned. The R(work) and R(free) values were 0.315 and 0.348, respectively at the commencement of the ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. The Rfree set was correctly assigned. The R(work) and R(free) values were 0.315 and 0.348, respectively at the commencement of the refinement. They converged during the refinement. Author has no explanation as to why the value for R(free) is lower than that for R(work).
Rfactor
反射数
%反射
Selection details
Rfree
0.14561
347
4.6 %
RANDOM
Rwork
0.14627
-
-
-
obs
0.14624
7194
100 %
-
all
-
7541
-
-
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: 14.633 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.75 Å2
-0.38 Å2
0 Å2
2-
-
-0.75 Å2
0 Å2
3-
-
-
1.13 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.5→18.57 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
423
0
1
41
465
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.022
440
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
371
X-RAY DIFFRACTION
r_angle_refined_deg
1.252
1.978
600
X-RAY DIFFRACTION
r_angle_other_deg
0.775
3
924
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.788
5
52
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
X-RAY DIFFRACTION
r_chiral_restr
0.083
0.2
63
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
489
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
74
X-RAY DIFFRACTION
r_nbd_refined
0.203
0.2
74
X-RAY DIFFRACTION
r_nbd_other
0.231
0.2
379
X-RAY DIFFRACTION
r_nbtor_other
0.085
0.2
226
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.096
0.2
20
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.203
0.2
8
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.257
0.2
14
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.091
0.2
7
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_mcbond_it
0.624
1.5
267
X-RAY DIFFRACTION
r_mcangle_it
1.209
2
440
X-RAY DIFFRACTION
r_scbond_it
1.832
3
173
X-RAY DIFFRACTION
r_scangle_it
2.99
4.5
158
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: 1.502→1.54 Å / Total num. of bins used: 20 /
Rfactor
反射数
Rfree
0.206
21
Rwork
0.147
366
obs
-
366
精密化 TLS
手法: refined / Origin x: 18.9662 Å / Origin y: 25.184 Å / Origin z: 17.9664 Å