ジャーナル: J.Mol.Biol. / 年: 2009 タイトル: Characterization of two novel aldo-keto reductases from Arabidopsis: expression patterns, broad substrate specificity, and an open active-site structure suggest a role in toxicant ...タイトル: Characterization of two novel aldo-keto reductases from Arabidopsis: expression patterns, broad substrate specificity, and an open active-site structure suggest a role in toxicant metabolism following stress. 著者: Simpson, P.J. / Tantitadapitak, C. / Reed, A.M. / Mather, O.C. / Bunce, C.M. / White, S.A. / Ride, J.P.
解像度: 1.4→28.24 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.958 / SU B: 1.932 / SU ML: 0.038 / 交差検証法: THROUGHOUT / ESU R: 0.057 / ESU R Free: 0.06 / 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
0.18303
3201
5.1 %
RANDOM
Rwork
0.15505
-
-
-
obs
0.15646
59308
99.06 %
-
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: 14.198 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.03 Å2
0 Å2
-0.19 Å2
2-
-
0.02 Å2
0 Å2
3-
-
-
-0.05 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.4→28.24 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2585
0
106
417
3108
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.022
2773
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1949
X-RAY DIFFRACTION
r_angle_refined_deg
1.434
2.008
3787
X-RAY DIFFRACTION
r_angle_other_deg
0.865
3
4836
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.12
5
365
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.702
25.351
114
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.4
15
524
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
8.151
15
9
X-RAY DIFFRACTION
r_chiral_restr
0.077
0.2
424
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
3003
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
501
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
0.611
1.5
1629
X-RAY DIFFRACTION
r_mcbond_other
0.168
1.5
654
X-RAY DIFFRACTION
r_mcangle_it
1.108
2
2667
X-RAY DIFFRACTION
r_scbond_it
1.821
3
1144
X-RAY DIFFRACTION
r_scangle_it
2.886
4.5
1087
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: 1.4→1.436 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.253
230
-
Rwork
0.255
4397
-
obs
-
-
99.74 %
精密化 TLS
手法: refined / Origin x: 60.878 Å / Origin y: -0.029 Å / Origin z: 17.734 Å