ジャーナル: Glycobiology / 年: 2011 タイトル: Influence of glycosidic linkage on the nature of carbohydrate binding in beta-prism I fold lectins: an X-ray and molecular dynamics investigation on banana lectin-carbohydrate complexes 著者: Sharma, A. / Vijayan, M.
解像度: 2.32→25.46 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.925 / SU B: 9.277 / SU ML: 0.124 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.197 / ESU R Free: 0.185 / 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
0.24628
1257
5.1 %
RANDOM
Rwork
0.2033
-
-
-
obs
0.20541
23385
100 %
-
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: MASK
原子変位パラメータ
Biso mean: 48.204 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.08 Å2
1.04 Å2
0 Å2
2-
-
2.08 Å2
0 Å2
3-
-
-
-3.11 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.32→25.46 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2017
0
114
209
2340
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.022
2200
X-RAY DIFFRACTION
r_angle_refined_deg
1.192
1.991
2962
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.253
5
279
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.22
23.293
82
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.238
15
291
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
10.111
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.075
0.2
319
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
1648
X-RAY DIFFRACTION
r_nbd_refined
0.184
0.2
934
X-RAY DIFFRACTION
r_nbtor_refined
0.309
0.2
1477
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.126
0.2
172
X-RAY DIFFRACTION
r_metal_ion_refined
0.15
0.2
1
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.155
0.2
38
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.087
0.2
9
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
0.06
0.2
1
X-RAY DIFFRACTION
r_mcbond_it
0.396
1.5
1387
X-RAY DIFFRACTION
r_mcangle_it
0.675
2
2133
X-RAY DIFFRACTION
r_scbond_it
0.949
3
924
X-RAY DIFFRACTION
r_scangle_it
1.51
4.5
829
LS精密化 シェル
解像度: 2.318→2.378 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.374
93
-
Rwork
0.307
1693
-
obs
-
-
100 %
精密化 TLS
手法: refined / Origin x: 26.0033 Å / Origin y: 22.915 Å / Origin z: 58.5194 Å