構造決定の手法: 多波長異常分散 / 解像度: 2.28→26.7 Å / Cor.coef. Fo:Fc: 0.934 / Cor.coef. Fo:Fc free: 0.913 / SU B: 13.938 / SU ML: 0.175 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.318 / ESU R Free: 0.25 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 2. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 2. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.7 TO ACCOUNT FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 3. THE STRUCTURE WAS NOT MODELED BETWEEN 162-171 BECAUSE THE ELECTRON DENSITY IN THIS REGION IS DISORDERED. 4. THIS PROTEIN IS REDUCTIVELY METHYLATED. HOWEVER, DENSITY FOR MOST OF THE METHYL GROUPS ARE NOT OBSERVED, MAYBE DUE TO FLEXIBILITY OR LIMITED RESOLUTION.
Rfactor
反射数
%反射
Selection details
Rfree
0.27
375
4.6 %
RANDOM
Rwork
0.216
-
-
-
all
0.219
-
-
-
obs
-
7717
93.03 %
-
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: 40.488 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.66 Å2
0 Å2
0 Å2
2-
-
1.78 Å2
0 Å2
3-
-
-
-0.11 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.28→26.7 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1106
0
1
62
1169
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
1119
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1023
X-RAY DIFFRACTION
r_angle_refined_deg
1.362
1.968
1505
X-RAY DIFFRACTION
r_angle_other_deg
0.835
3
2384
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.25
5
139
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.773
25.263
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.049
15
208
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
24.674
15
8
X-RAY DIFFRACTION
r_chiral_restr
0.076
0.2
168
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
1246
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
210
X-RAY DIFFRACTION
r_nbd_refined
0.218
0.2
259
X-RAY DIFFRACTION
r_nbd_other
0.168
0.2
927
X-RAY DIFFRACTION
r_nbtor_refined
0.182
0.2
540
X-RAY DIFFRACTION
r_nbtor_other
0.085
0.2
656
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.199
0.2
41
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.181
0.2
9
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.386
0.2
18
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.133
0.2
6
X-RAY DIFFRACTION
r_mcbond_it
2.243
3
735
X-RAY DIFFRACTION
r_mcbond_other
0.562
3
284
X-RAY DIFFRACTION
r_mcangle_it
3.354
5
1116
X-RAY DIFFRACTION
r_scbond_it
5.965
8
449
X-RAY DIFFRACTION
r_scangle_it
8.617
11
389
LS精密化 シェル
解像度: 2.28→2.339 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.391
22
-
Rwork
0.24
568
-
obs
-
-
93.21 %
精密化 TLS
手法: refined / Origin x: 14.1683 Å / Origin y: 28.8656 Å / Origin z: 53.6444 Å