解像度: 2.651→30 Å / Cor.coef. Fo:Fc: 0.934 / Cor.coef. Fo:Fc free: 0.916 / WRfactor Rfree: 0.258 / WRfactor Rwork: 0.215 / SU B: 22.45 / SU ML: 0.215 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.429 / ESU R Free: 0.307 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. Atomic B factors are residuals from TLS refinement. Programs coot, molprobity have also been used in refinement.
Rfactor
反射数
%反射
Selection details
Rfree
0.279
548
4.787 %
RANDOM
Rwork
0.226
-
-
-
all
0.228
11447
-
-
obs
0.228
11447
99.686 %
-
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 BULK SOLVENT
原子変位パラメータ
Biso mean: 47.116 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.251 Å2
-0.626 Å2
0 Å2
2-
-
-1.251 Å2
0 Å2
3-
-
-
1.877 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.651→30 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1786
0
27
0
1813
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.022
1870
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
1222
X-RAY DIFFRACTION
r_angle_refined_deg
1.352
1.959
2548
X-RAY DIFFRACTION
r_angle_other_deg
0.846
3
2988
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.932
5
219
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.854
24.444
81
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.092
15
299
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.04
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.069
0.2
274
X-RAY DIFFRACTION
r_gen_planes_refined
0.002
0.02
2027
X-RAY DIFFRACTION
r_gen_planes_other
0
0.02
381
X-RAY DIFFRACTION
r_nbd_refined
0.223
0.2
417
X-RAY DIFFRACTION
r_nbd_other
0.182
0.2
1182
X-RAY DIFFRACTION
r_nbtor_refined
0.192
0.2
921
X-RAY DIFFRACTION
r_nbtor_other
0.085
0.2
875
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.14
0.2
44
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.261
0.2
6
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.268
0.2
15
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.131
0.2
2
X-RAY DIFFRACTION
r_mcbond_it
1.82
2
1225
X-RAY DIFFRACTION
r_mcbond_other
0.401
2
437
X-RAY DIFFRACTION
r_mcangle_it
2.665
3
1805
X-RAY DIFFRACTION
r_scbond_it
1.775
2
875
X-RAY DIFFRACTION
r_scangle_it
2.395
3
743
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20
解像度 (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Num. reflection all
% reflection obs (%)
2.651-2.719
0.316
41
0.353
764
818
98.411
2.719-2.793
0.36
41
0.277
753
797
99.624
2.793-2.874
0.297
30
0.239
741
773
99.741
2.874-2.961
0.319
39
0.228
715
757
99.604
2.961-3.057
0.277
44
0.238
695
740
99.865
3.057-3.163
0.289
38
0.236
685
724
99.862
3.163-3.281
0.288
25
0.222
649
675
99.852
3.281-3.414
0.235
39
0.224
636
675
100
3.414-3.563
0.225
31
0.217
608
640
99.844
3.563-3.735
0.281
20
0.206
596
619
99.515
3.735-3.933
0.252
28
0.204
560
590
99.661
3.933-4.167
0.24
16
0.193
544
560
100
4.167-4.449
0.316
24
0.19
514
538
100
4.449-4.797
0.222
25
0.182
467
492
100
4.797-5.241
0.271
22
0.204
448
470
100
5.241-5.838
0.427
27
0.228
398
426
99.765
5.838-6.699
0.237
20
0.256
367
387
100
6.699-8.104
0.294
12
0.275
322
334
100
8.104-11.064
0.27
13
0.191
259
272
100
11.064-30
0.278
13
0.364
178
196
97.449
精密化 TLS
手法: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
5.4925
0.6043
1.0885
3.9399
-0.6346
5.5393
-0.0293
0.1027
0.1454
-0.0429
0.2205
-0.0679
0.7897
0.0969
-0.1912
0.0799
0.017
-0.0394
-0.2197
0.0579
0.0029
9.2575
-27.1915
1.7852
2
12.033
-8.329
-0.1384
5.7736
0.2367
2.3815
-0.0513
0.1784
0.2973
-0.102
0.1561
-0.8554
0.2649
0.5949
-0.1048
0.1233
-0.0121
-0.0171
-0.1868
-0.0034
-0.0304
15.5388
-25.2624
5.1664
精密化 TLSグループ
Refine-ID: X-RAY DIFFRACTION / Selection: ALL / Auth asym-ID: A