Sterol 14-alpha demethylase (CYP51)from Trypanosoma cruzi in complex with the inhibitor NEU321 (1-(3-(4-chloro-3,5-dimethylphenoxy)benzyl)-1H-imidazole
解像度: 2.8→27.2 Å / Cor.coef. Fo:Fc: 0.864 / Cor.coef. Fo:Fc free: 0.836 / SU B: 53.001 / SU ML: 0.429 / 交差検証法: THROUGHOUT / ESU R Free: 0.416 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
反射数
%反射
Selection details
Rfree
0.27523
681
5.3 %
RANDOM
Rwork
0.26335
-
-
-
obs
0.26393
12800
99.37 %
-
all
-
1333
-
-
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: MASK
原子変位パラメータ
Biso mean: 75.38 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.18 Å2
0.09 Å2
0 Å2
2-
-
0.18 Å2
0 Å2
3-
-
-
-0.27 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.8→27.2 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
3472
0
65
55
3592
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.019
3625
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.87
1.993
4909
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.361
5
432
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.028
23.395
162
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
18.353
15
640
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.398
15
28
X-RAY DIFFRACTION
r_chiral_restr
0.063
0.2
525
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.021
2743
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
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
X-RAY DIFFRACTION
r_rigid_bond_restr
8.07
3
3619
X-RAY DIFFRACTION
r_sphericity_free
19.068
5
37
X-RAY DIFFRACTION
r_sphericity_bonded
6.333
5
3559
LS精密化 シェル
解像度: 2.8→2.872 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.331
46
-
Rwork
0.321
814
-
obs
-
-
99.77 %
精密化 TLS
手法: refined / Origin x: 9.5124 Å / Origin y: 25.0177 Å / Origin z: 18.8879 Å