Method to determine structure: MOLECULAR REPLACEMENT Starting model: NT wild-type Resolution: 2.15→59.2 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.913 / SU B: 9.362 / SU ML: 0.12 / Cross valid method: THROUGHOUT / ESU R: 0.208 / ESU R Free: 0.186 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22841
739
5 %
RANDOM
Rwork
0.17013
-
-
-
obs
0.17299
14086
99.52 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 14.606 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.78 Å2
0.39 Å2
0 Å2
2-
-
0.78 Å2
0 Å2
3-
-
-
-1.17 Å2
Refinement step
Cycle: LAST / Resolution: 2.15→59.2 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1856
0
18
55
1929
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
1933
X-RAY DIFFRACTION
r_angle_refined_deg
1.423
1.943
2619
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.894
5
269
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.986
27.123
73
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.628
15
320
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
10.151
15
2
X-RAY DIFFRACTION
r_chiral_restr
0.09
0.2
302
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1450
X-RAY DIFFRACTION
r_nbd_refined
0.217
0.2
924
X-RAY DIFFRACTION
r_nbtor_refined
0.295
0.2
1389
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.13
0.2
67
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.194
0.2
35
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.162
0.2
5
X-RAY DIFFRACTION
r_mcbond_it
0.889
1.5
1326
X-RAY DIFFRACTION
r_mcangle_it
1.133
2
2074
X-RAY DIFFRACTION
r_scbond_it
2.236
3
674
X-RAY DIFFRACTION
r_scangle_it
3.016
4.5
540
LS refinement shell
Resolution: 2.15→2.206 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.238
59
-
Rwork
0.161
1037
-
obs
-
-
99.73 %
Refinement TLS params.
Method: 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
23.8146
-5.1815
2.1857
24.0284
-6.7344
28.6759
-0.421
-0.467
0.479
-0.0467
-0.5039
-2.0058
0.2574
2.0489
0.9248
0.0658
-0.0253
-0.0316
0.1915
0.0998
0.2308
-13.213
20.7298
16.9536
2
9.1728
-5.3798
0.1665
13.7135
3.4235
7.0058
-0.1457
0.1805
0.0402
0.1918
-0.2935
-0.213
0.4223
-0.3519
0.4392
0.0836
-0.0763
-0.0087
0.0694
-0.0003
-0.0009
-22.3297
18.4488
17.1607
3
6.9593
-6.4143
5.5409
15.9052
-2.8966
4.9006
-0.1257
-0.3067
-0.2304
0.2053
-0.0962
-0.0712
-0.1695
-0.6633
0.2219
0.0364
-0.0407
-0.0224
0.131
-0.0434
0.0455
-25.3431
26.3364
19.3487
4
2.7057
-8.1332
-3.6711
28.6267
0.4315
31.8916
0.2885
-0.6578
-0.0293
-0.1749
0.489
1.2137
-0.2379
-0.7195
-0.7774
0.1662
0.0193
-0.0394
0.1492
-0.027
0.0938
-27.8883
34.2613
20.5755
5
18.3784
7.1298
3.9403
9.5991
-2.9039
3.72
-0.1877
-1.0144
-0.0816
0.5213
-0.1711
-0.0699
-0.4242
-0.3627
0.3588
0.2141
0.1009
-0.0441
0.0408
-0.1086
0.1152
-29.9885
42.8321
18.3943
6
5.7829
-5.9294
2.7628
21.142
4.5373
7.2775
-0.0546
-0.3609
0.0324
0.3421
0.2746
0.2878
-0.3953
-0.2179
-0.2199
0.0897
0.063
0.0402
0.0517
-0.0389
0.026
-33.2903
35.3415
12.9133
7
8.8062
-7.8269
7.0022
50.8484
-5.7355
5.5731
-0.512
0.1607
0.0109
-0.0623
0.2146
1.2887
-0.4436
-0.792
0.2974
0.0902
0.0163
0.013
0.1496
0.0322
0.0572
-32.4735
23.8174
11.7162
8
7.961
-0.0452
5.8738
15.2251
9.6943
10.5492
-0.1963
0.1175
-0.2427
0.3141
-0.0488
0.0671
-0.0815
-0.6301
0.2451
0.1341
-0.0423
0.0898
0.0728
0.0358
0.0093
-29.7222
15.3608
11.0047
9
1.4439
3.781
-1.7908
13.7808
-1.5349
4.7859
0.1627
0.1242
-0.2216
-0.0119
-0.046
-0.0637
0.2813
0.0626
-0.1167
0.1966
0.0048
0.0194
0.0898
0.0172
0.135
-23.9023
12.6372
7.6623
10
4.9039
0.0528
1.8295
17.4936
3.4454
7.5082
0.3405
0.5389
-0.0383
-0.4481
-0.4628
-0.3841
-0.0316
0.3619
0.1223
0.1031
-0.0226
0.0015
0.1224
-0.0129
0.0176
-19.3479
20.3395
7.445
11
6.618
-1.9088
-0.621
34.9657
0.4917
0.0611
-0.0442
-0.3051
0.4807
0.5232
-0.3984
-0.1521
-0.0674
0.6174
0.4427
0.1941
-0.015
0.0105
0.1521
-0.006
0.0375
-22.4222
29.339
9.3506
12
7.6077
-4.5319
-1.6134
2.8955
0.5663
1.1381
0.1068
-0.1383
0.0166
0.2313
-0.5831
-0.2326
-0.2263
-0.4541
0.4763
0.2278
-0.0444
-0.0288
0.1146
-0.0678
0.095
-26.4568
37.6038
8.3446
13
6.7602
6.3074
-3.046
7.179
-3.4294
1.6391
-0.1197
0.3904
0.3463
0.1156
-0.0488
-0.0356
-0.0291
-0.3842
0.1685
0.336
0.0211
-0.0589
0.0843
-0.0112
0.2552
-28.9547
46.6795
9.4152
14
2.5686
-3.2679
1.7382
33.0879
-6.8115
2.2465
-0.0092
-0.2595
0.7414
-0.5161
-0.1628
-0.9078
-0.6439
0.1292
0.1719
0.2707
-0.0686
-0.0508
0.0134
-0.0386
0.1447
-21.1842
45.0299
15.5482
15
1.4374
-0.6705
-1.4336
11.9162
-8.3664
8.4653
0.1954
-0.2655
0.257
-0.3612
-0.5479
-0.3431
-0.3053
-0.0819
0.3526
0.1221
-0.032
-0.0729
0.0996
-0.0589
0.0781
-19.571
35.5763
19.0489
16
18.9619
1.6576
0.585
20.0974
-7.954
3.2298
0.0169
-0.9138
0.2686
1.2081
0.0179
0.2337
0.1457
-0.0952
-0.0348
0.0936
-0.0858
-0.0755
0.1081
-0.0341
0.0546
-19.0707
29.1779
24.1559
17
14.9308
-0.8936
-0.5431
8.1804
-6.3754
5.0724
-0.1724
0.3589
-0.5802
-0.3394
-0.4533
-0.5047
0.5322
0.2551
0.6258
0.0992
-0.0049
-0.0351
0.0951
-0.048
0.0392
-14.6308
26.2682
22.0079
18
12.277
1.5924
-5.1768
11.5503
-10.401
22.8988
-0.0931
0.0092
-0.1459
-0.1206
-0.5383
-0.8879
0.3888
1.3237
0.6314
0.047
-0.0258
0.0024
0.1598
0.0762
0.0869
-12.559
33.1538
13.5884
19
7.0451
-6.9723
2.9
23.0273
-4.1155
11.2874
-0.2853
0.1134
0.7096
-0.4141
-0.348
-0.7957
-0.4397
0.7145
0.6333
0.0665
-0.1353
-0.03
0.0543
0.0428
0.0505
-17.8065
39.8411
6.6731
20
13.4228
-3.9494
-4.0045
1.166
1.3784
11.3079
-0.2635
-0.047
0.867
-0.844
-0.2615
1.03
-1.1482
-1.2436
0.525
0.4634
-0.0382
-0.1457
0.1683
0.1055
0.2968
-26.0394
43.2676
-3.7251
21
20.5591
4.7962
12.3333
14.9951
-4.9082
15.1852
-0.3242
0.067
0.3086
0.1556
0.1057
-0.0228
-0.6439
-0.031
0.2185
0.0662
0.009
-0.0028
0.0761
-0.0287
0.0541
-35.3808
36.5399
-6.3072
22
5.5361
-3.5665
1.3222
10.055
1.9178
1.3046
0.124
-0.0658
-0.0195
-0.1016
-0.2448
0.308
-0.206
-0.1291
0.1208
0.0637
-0.0249
-0.0108
0.0756
0.004
0.0271
-35.4389
29.742
-6.095
23
9.8436
-2.5638
-3.4499
9.918
4.4415
8.6586
-0.1846
-0.0004
0.1545
0.1694
0.0626
0.2968
0.4658
-0.0062
0.122
0.052
-0.0495
0.0194
0.0576
0.0263
-0.0282
-27.2923
23.4497
-7.6781
24
38.5545
-15.1998
-19.8843
14.8586
2.773
13.1501
-0.3238
2.5794
-2.071
-0.3662
0.0163
0.562
0.5112
-0.3556
0.3075
0.1443
-0.0234
-0.0041
0.118
-0.0461
0.1469
-22.431
19.9432
-12.7216
25
13.2404
6.2425
-3.5296
5.0077
-3.0784
1.9097
0.1705
-0.1023
-0.8124
-0.0394
-0.1278
-0.1784
0.4889
0.582
-0.0427
0.0936
0.0664
0.0604
0.1106
0.0197
0.1412
-14.2277
17.0262
-6.81
26
13.3673
-7.2668
-2.6741
10.8733
-0.0238
17.8857
0.199
-0.6617
-0.5721
-0.3334
-0.0791
-0.1022
1.0176
0.0122
-0.1199
0.0955
-0.0315
0.0157
0.0304
0.0863
0.046
-19.1373
17.1302
-2.3922
27
19.9203
-6.6732
-8.9215
15.4923
-3.1355
6.8248
-0.0119
-0.5479
-0.2653
0.023
0.0276
0.1102
-0.0936
0.0959
-0.0157
0.1352
-0.0006
-0.0106
0.1431
0.0078
0.0585
-27.3978
18.7447
0.3477
28
23.3607
-10.1587
7.0258
7.5221
2.7408
12.9342
-0.2606
0.1688
0.4583
0.7352
0.3663
-0.1531
0.6243
0.0784
-0.1058
0.1046
-0.0231
0.0136
0.069
0.0316
0.0629
-33.1966
23.5673
1.7925
29
15.1918
-4.6858
-2.9852
6.9947
5.7914
7.6724
-0.1458
0.0314
-0.2469
0.6201
-0.0826
0.0514
0.6634
0.1307
0.2285
0.0854
-0.0041
0.0535
0.0854
0.0468
0.0659
-41.4595
27.1764
5.3174
30
14.1558
2.5656
10.1148
2.0178
-1.4365
14.1126
-0.2456
-0.0922
0.5248
0.3613
0.362
0.3397
-0.8066
-0.1978
-0.1164
0.1232
0.0389
0.024
0.0524
-0.0129
0.1232
-36.1838
36.063
3.2168
31
17.2123
-4.4507
-3.8386
6.2647
4.5568
4.7689
-0.044
-0.1223
0.1379
0.2284
-0.1352
0.1066
-0.2146
0.2427
0.1792
0.0631
-0.0307
0.0223
0.0814
-0.0062
0.0209
-25.8286
31.0644
1.0222
32
19.8517
-1.2644
-0.2037
10.5299
-0.5655
0.0341
-0.1457
-0.6939
-0.4783
0.2873
-0.1974
-0.1802
0.3162
0.1342
0.3431
0.1292
0.0119
0.0208
0.1287
-0.0113
0.0385
-15.906
24.8658
0.4006
33
3.0164
4.0679
-0.1684
10.0275
1.8724
0.9799
-0.158
-0.5387
0.0005
0.5473
0.0052
-0.8535
0.2559
0.5522
0.1527
0.1534
0.0635
-0.0172
0.3367
0.0811
0.1583
-9.181
21.0007
-2.5218
34
20.1933
-4.7662
4.652
8.7571
2.6576
12.8799
-0.0315
0.3584
0.3391
-0.3978
-0.0863
-0.3742
-0.1268
0.7879
0.1178
0.0246
-0.0282
0.0818
0.0766
0.0603
0.0438
-11.7496
26.1672
-9.5952
35
14.115
0.1947
3.2665
5.1488
-0.3001
0.7791
-0.2838
0.0087
0.4279
-0.2545
-0.0259
-0.2511
0.2111
-0.1595
0.3097
0.1203
-0.0125
0.0372
0.1082
0.0196
0.0758
-21.4417
28.6779
-11.9425
36
18.0968
2.2433
6.2849
0.4992
2.0477
9.461
0.1272
-0.0227
-0.3867
-0.13
0.1358
-0.1566
-0.1024
-0.5319
-0.263
0.0747
-0.0435
-0.0007
0.0971
0.0111
0.0564
-29.7494
30.5937
-13.815
37
7.3963
0.5642
4.2642
0.1692
1.1612
7.9974
0.1791
-0.0979
0.6045
-0.0032
-0.0726
0.1663
-0.4503
-0.3662
-0.1065
0.0682
-0.0261
0.0059
0.0762
0.0338
0.0935
-25.9377
37.6423
-12.7725
38
10.8948
0.3549
8.4811
8.7601
-5.2846
10.1368
0.2273
-0.7022
-0.0109
0.1654
-0.1877
0.1278
-0.1172
-0.4437
-0.0395
0.0336
-0.058
0.0148
0.0853
-0.0134
0.058
-19.797
36.2375
-5.9688
39
9.8312
-3.731
7.3581
8.9928
-9.4528
11.3619
0.0765
-0.3033
0.042
0.1955
-0.3549
-0.1086
-0.1787
-0.0968
0.2784
0.0672
-0.0989
0.0367
0.1494
-0.0079
0.0555
-13.0369
33.9858
-1.4987
40
43.9332
-16.0622
9.0486
18.8904
8.0982
11.858
0.0184
-1.5705
1.2351
0.842
0.5033
-2.0137
-0.7462
1.5858
-0.5217
0.0516
-0.1638
-0.071
0.4491
0.0703
0.1688
-7.746
30.567
4.2413
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
5 - 10
2
X-RAY DIFFRACTION
2
A
11 - 17
3
X-RAY DIFFRACTION
3
A
18 - 22
4
X-RAY DIFFRACTION
4
A
23 - 28
5
X-RAY DIFFRACTION
5
A
29 - 36
6
X-RAY DIFFRACTION
6
A
37 - 45
7
X-RAY DIFFRACTION
7
A
46 - 51
8
X-RAY DIFFRACTION
8
A
52 - 57
9
X-RAY DIFFRACTION
9
A
58 - 63
10
X-RAY DIFFRACTION
10
A
64 - 69
11
X-RAY DIFFRACTION
11
A
70 - 75
12
X-RAY DIFFRACTION
12
A
76 - 81
13
X-RAY DIFFRACTION
13
A
82 - 89
14
X-RAY DIFFRACTION
14
A
90 - 96
15
X-RAY DIFFRACTION
15
A
97 - 102
16
X-RAY DIFFRACTION
16
A
103 - 107
17
X-RAY DIFFRACTION
17
A
108 - 113
18
X-RAY DIFFRACTION
18
A
114 - 119
19
X-RAY DIFFRACTION
19
A
120 - 128
20
X-RAY DIFFRACTION
20
A
129 - 135
21
X-RAY DIFFRACTION
21
B
6 - 10
22
X-RAY DIFFRACTION
22
B
11 - 19
23
X-RAY DIFFRACTION
23
B
20 - 24
24
X-RAY DIFFRACTION
24
B
25 - 30
25
X-RAY DIFFRACTION
25
B
31 - 36
26
X-RAY DIFFRACTION
26
B
37 - 41
27
X-RAY DIFFRACTION
27
B
42 - 47
28
X-RAY DIFFRACTION
28
B
48 - 52
29
X-RAY DIFFRACTION
29
B
53 - 60
30
X-RAY DIFFRACTION
30
B
61 - 66
31
X-RAY DIFFRACTION
31
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