構造決定の手法: 単波長異常分散 / 解像度: 1.43→80.3 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.969 / SU B: 1.542 / SU ML: 0.032 / 交差検証法: THROUGHOUT / ESU R: 0.054 / ESU R Free: 0.054 詳細: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.16405
3000
5 %
RANDOM
Rwork
0.14425
-
-
-
obs
0.14523
57172
98.68 %
-
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: 1.1 Å
原子変位パラメータ
Biso mean: 16.417 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.07 Å2
-0.04 Å2
-0 Å2
2-
-
-0.07 Å2
0 Å2
3-
-
-
0.23 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.43→80.3 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2449
0
29
362
2840
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.02
2685
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
2329
X-RAY DIFFRACTION
r_angle_refined_deg
1.71
1.938
3652
X-RAY DIFFRACTION
r_angle_other_deg
1.044
3
5414
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.591
5
358
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.359
24.504
131
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.1
15
399
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.475
15
11
X-RAY DIFFRACTION
r_chiral_restr
0.109
0.2
397
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
3092
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
575
X-RAY DIFFRACTION
r_mcbond_it
1.066
0.769
1327
X-RAY DIFFRACTION
r_mcbond_other
1.039
0.765
1320
X-RAY DIFFRACTION
r_mcangle_it
1.342
1.147
1652
X-RAY DIFFRACTION
r_mcangle_other
1.342
1.148
1653
X-RAY DIFFRACTION
r_scbond_it
2.036
0.948
1355
X-RAY DIFFRACTION
r_scbond_other
2.035
0.95
1356
X-RAY DIFFRACTION
r_scangle_other
2.327
1.365
1979
X-RAY DIFFRACTION
r_long_range_B_refined
4.381
10.551
3172
X-RAY DIFFRACTION
r_long_range_B_other
4.175
9.745
3090
LS精密化 シェル
解像度: 1.428→1.465 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.196
172
-
Rwork
0.19
3569
-
obs
-
-
85 %
精密化 TLS
手法: refined / Origin x: 35.654 Å / Origin y: 50.104 Å / Origin z: -3.157 Å