構造決定の手法: 単波長異常分散 / 解像度: 1.84→28.84 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.952 / SU B: 9.342 / SU ML: 0.133 / 交差検証法: THROUGHOUT / ESU R: 0.192 / ESU R Free: 0.157 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY
Rfactor
反射数
%反射
Selection details
Rfree
0.24438
566
9.6 %
RANDOM
Rwork
0.22129
-
-
-
obs
0.22364
5348
99.56 %
-
溶媒の処理
イオンプローブ半径: 0.7 Å / 減衰半径: 0.7 Å / VDWプローブ半径: 1 Å / 溶媒モデル: MASK
原子変位パラメータ
Biso mean: 47.917 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.88 Å2
-0 Å2
-0 Å2
2-
-
0.88 Å2
-0 Å2
3-
-
-
-1.77 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.84→28.84 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
572
0
0
16
588
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.018
600
X-RAY DIFFRACTION
r_bond_other_d
0.004
0.02
567
X-RAY DIFFRACTION
r_angle_refined_deg
1.507
1.889
813
X-RAY DIFFRACTION
r_angle_other_deg
1.192
2.78
1308
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.096
5
73
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.291
22.121
33
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.989
15
108
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.48
15
4
X-RAY DIFFRACTION
r_chiral_restr
0.083
0.2
95
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
670
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
138
X-RAY DIFFRACTION
r_mcbond_it
2.609
3.098
289
X-RAY DIFFRACTION
r_mcbond_other
2.614
3.091
288
X-RAY DIFFRACTION
r_mcangle_it
3.232
4.613
363
X-RAY DIFFRACTION
r_mcangle_other
3.229
4.621
364
X-RAY DIFFRACTION
r_scbond_it
3.733
3.555
309
X-RAY DIFFRACTION
r_scbond_other
3.703
3.549
308
X-RAY DIFFRACTION
r_scangle_other
5.308
5.173
450
X-RAY DIFFRACTION
r_long_range_B_refined
6.216
37.808
708
X-RAY DIFFRACTION
r_long_range_B_other
6.207
37.591
705
LS精密化 シェル
解像度: 1.843→1.891 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.347
52
-
Rwork
0.317
381
-
obs
-
-
98.41 %
精密化 TLS
手法: refined / Origin x: 44.458 Å / Origin y: 5.243 Å / Origin z: 15.628 Å