Method to determine structure: SAD / Resolution: 2→29.16 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.94 / SU R Cruickshank DPI: 0.21 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.215 / SU Rfree Blow DPI: 0.178 / SU Rfree Cruickshank DPI: 0.178
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2549
3744
5.07 %
RANDOM
Rwork
0.2156
-
-
-
obs
0.2176
73840
100 %
-
Displacement parameters
Biso mean: 53.86 Å2
Baniso -1
Baniso -2
Baniso -3
1-
5.0637 Å2
0 Å2
0 Å2
2-
-
-5.3849 Å2
0 Å2
3-
-
-
0.3213 Å2
Refine analyze
Luzzati coordinate error obs: 0.3 Å
Refinement step
Cycle: LAST / Resolution: 2→29.16 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
8398
0
30
560
8988
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.008
8598
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
0.98
11604
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
3080
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
X-RAY DIFFRACTION
t_gen_planes
1433
HARMONIC
5
X-RAY DIFFRACTION
t_it
8598
HARMONIC
10
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
3.35
X-RAY DIFFRACTION
t_other_torsion
18.29
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
1106
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
X-RAY DIFFRACTION
t_utility_distance
X-RAY DIFFRACTION
t_utility_angle
X-RAY DIFFRACTION
t_utility_torsion
X-RAY DIFFRACTION
t_ideal_dist_contact
7404
SEMIHARMONIC
4
LS refinement shell
Resolution: 2→2.01 Å / Total num. of bins used: 51
Rfactor
Num. reflection
% reflection
Rfree
0.392
-
5.48 %
Rwork
0.3949
1396
-
all
0.3948
1477
-
obs
-
-
99.87 %
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
5.2053
-0.1233
-1.394
10.0471
0.3232
6.6226
0.1152
-0.0533
0.1975
0.5438
0.0235
0.3828
-0.5466
0.0017
-0.1387
0.0341
-0.0202
0.1066
-0.1186
-0.0273
-0.1902
-15.2083
8.3316
60.8308
2
5.5638
-1.837
-1.3515
13.518
-0.2882
6.3529
-0.0081
0.1829
-0.3318
0.4681
-0.2562
1.3678
0.2435
-0.6183
0.2642
-0.0348
-0.0612
0.1387
-0.051
-0.0984
-0.0625
-19.8924
-1.4185
55.6991
3
9.1274
-2.4154
6.8011
10.9994
0.9842
18.7413
0.0615
-0.0546
-0.6179
-0.2978
0.0632
0.7669
0.6844
-0.4783
-0.1247
-0.0587
-0.0556
0.1148
-0.1327
-0.0591
-0.0421
-16.9099
-7.9816
52.4218
4
1.6804
-2.5442
-5.2816
6.8219
1.9064
0.3386
0.1182
-0.0956
0.0978
0.2144
-0.0273
0.02
0.3795
0.1929
-0.091
0.0403
-0.0497
0.0645
-0.0942
0.0098
-0.1685
-9.2378
-0.6212
52.52
5
5.521
3.0053
-3.5959
9.0598
2.8013
5.5621
-0.0569
-0.2891
-0.619
0.6094
-0.0837
-0.0621
-0.0145
0.2668
0.1406
0.0382
-0.0202
0.0456
-0.066
-0.0168
-0.0885
-3.8824
-6.4716
48.4319
6
0
1.7243
-2.2673
0
2.9249
7.1598
-0.0454
-0.5197
0.0598
1.0308
0.1405
-0.12
-0.2325
0.0956
-0.0952
0.162
-0.1109
0.0104
-0.0247
-0.019
-0.1646
-3.6772
7.1857
56.0554
7
1.7565
3.4542
-5.3053
12.6069
-12.8033
19.7233
0.1214
0.0694
0.0031
0.5022
0.1483
0.4005
-0.1694
-0.2105
-0.2697
0.0283
0.0489
0.0391
-0.0419
-0.0241
-0.1185
-10.7184
15.1448
42.4772
8
14.7806
3.5539
-12.2255
5.1918
-5.1614
13.0156
0.1641
0.3892
0.8997
0.1814
0.4428
0.4183
-0.3468
-0.4496
-0.6069
0.0026
-0.0374
-0.0236
-0.1337
-0.0175
-0.1036
-1.3891
28.959
25.3064
9
4.7289
0.0745
-7.7984
0.4704
1.263
13.5147
0.1679
-0.1259
0.4488
0.1769
0.3791
-0.2475
0.0747
0.4274
-0.5469
-0.041
-0.0313
-0.0685
-0.0389
-0.0302
-0.0287
2.6871
20.1064
19.3834
10
16.5877
3.5442
-4.8931
23.4435
-3.8681
10.9744
-0.3314
-0.2085
-0.6389
0.5252
0.536
2.1496
0.5141
-2.0024
-0.2046
-0.1214
0.0076
-0.0216
0.1995
0.0523
0.124
-12.0739
23.6258
23.671
11
7.698
-1.7337
-2.2244
5.4701
1.3984
4.9682
0.1796
-0.0047
1.156
-0.4559
0.2276
-0.654
-0.7238
0.6572
-0.4072
-0.0428
-0.2087
-0.0044
0.0495
0.0451
-0.079
7.7942
22.2813
4.4585
12
0.0131
-1.3827
0.1141
4.6346
-0.8203
0.3587
-0.0829
0.3011
-0.0868
-0.1949
-0.105
-0.6974
-0.0604
0.6577
0.1879
-0.1627
-0.0437
0.0062
0.0931
-0.0332
0.0742
15.4912
3.046
9.3761
13
1.5582
0.0734
-0.0802
2.0231
-0.6086
0.6309
-0.0806
0.1183
-0.0743
-0.3332
0.0432
-0.1618
0.0112
0.1732
0.0375
-0.0896
-0.0409
0.0157
0.0256
-0.0368
-0.0578
4.8088
1.7561
5.7572
14
6.701
1.7201
0.2304
3.3943
-0.6145
0.6017
-0.1354
0.6569
-1.256
-0.3507
-0.0377
-0.4019
0.3372
0.0427
0.1731
-0.0607
0.0428
0.0573
0.0014
-0.0876
-0.0522
5.7046
-9.9462
6.402
15
5.1297
-3.6074
1.6443
5.207
-1.1765
1.7078
-0.0316
0.2103
-0.5215
-0.1725
0.1141
0.2049
0.0947
0.043
-0.0825
-0.0534
-0.0532
0.0059
-0.02
-0.0248
-0.0742
-4.1989
-5.5578
10.4116
16
3.7018
-2.4795
0.7628
3.6364
-1.439
1.3475
-0.0358
-0.0984
0.0163
0.1681
0.0688
0.085
-0.1096
0.0159
-0.0331
-0.1108
-0.0372
-0.0079
0.0141
0.0007
-0.0255
-12.5488
3.9185
17.6783
17
2.2859
-2.1904
1.5236
4.9411
-2.2167
1.8835
0.0306
0.1501
-0.1771
-0.3919
-0.0365
-0.0325
0.1033
0.1908
0.0059
-0.0939
-0.0426
-0.0268
0.0157
-0.0194
-0.0701
-2.1224
3.5972
10.3733
18
13.022
-2.6908
0.7261
8.219
-1.6706
10.0427
0.2957
1.4698
-0.5366
-1.489
-0.7332
-0.1744
0.0313
0.0716
0.4375
0.1968
0.0424
-0.0894
0.04
-0.0174
-0.2209
-5.7447
16.787
-8.7731
19
9.2613
-1.7355
-0.1678
1.7581
-0.3651
1.2658
0.1208
1.3033
0.1616
-0.7033
-0.1414
0.0019
-0.3382
0.1856
0.0206
0.2148
-0.1191
-0.0348
0.0905
0.0776
-0.1985
-1.7171
18.6686
-7.5421
20
1.9757
-0.674
1.4277
2.9215
-1.333
2.0686
-0.0945
-0.1543
0.099
-0.2885
0.0852
0.0229
-0.0669
0.0488
0.0093
-0.0589
-0.0417
-0.015
-0.0262
-0.0139
-0.1073
-6.3346
11.3379
7.5281
21
4.7341
1.2116
0.1471
9.0142
-2.4739
5.7421
-0.0432
-0.42
-0.7078
0.379
-0.076
-0.8449
-0.1932
0.6936
0.1192
-0.1762
-0.0398
-0.055
0.0518
0.0817
-0.0108
15.0891
5.6245
46.5218
22
4.5553
0.5869
-0.5758
9.4279
-1.6526
5.256
-0.1215
0.2022
-0.1787
0.0782
-0.0236
-0.2854
-0.121
0.3511
0.1451
-0.1228
-0.1065
-0.0223
-0.0014
0.0223
-0.1667
12.255
12.2343
39.1601
23
0.5989
1.2758
-1.6063
0
-2.354
9.4516
-0.0082
0.1303
0.2186
0.1417
-0.1915
0.1698
-0.4336
-0.3264
0.1997
0.0439
-0.0734
-0.0746
0.0532
0.0179
-0.0834
4.8981
12.6751
38.6386
24
10.2339
-3.1509
-3.0359
5.3724
0.1513
10.5141
0.4154
-0.3996
0.8306
1.1493
-0.5673
0.3356
-0.8892
0.3731
0.1519
0.1688
-0.1113
0.0452
-0.1411
-0.0368
-0.0099
-2.5945
20.8031
50.8192
25
10.6389
-8.3472
0.6958
18.5623
2.8146
6.1966
0.2116
0.4379
0.3433
-0.1698
-0.204
0.0147
-0.0188
0.2786
-0.0076
0.0008
-0.0804
0.0205
-0.0185
0.0471
-0.1212
-3.0357
15.1919
41.5022
26
1.9353
1.9426
-1.1316
10.7736
3.2083
5.3693
-0.0069
-0.1476
-0.3217
0.2876
0.0162
-0.3481
-0.3749
0.529
-0.0092
-0.0444
-0.051
-0.0336
0.0091
0.0469
-0.0999
3.6449
4.0509
49.1249
27
15.9205
12.4144
2.2558
10.4565
0.4499
2.8574
0.3533
-0.4325
-0.0959
0.2769
-0.1097
-0.0541
0.2144
-0.0011
-0.2436
0.005
0.0577
0.0145
-0.0218
-0.0014
-0.1079
-13.2888
-16.26
40.2948
28
8.1758
1.4647
2.7456
0.0027
0.0109
1.7936
0.0135
-0.8339
-0.3983
0.1736
0.0224
-0.1671
0.2697
-0.4181
-0.0358
0.0417
0.0257
0.0163
0.0534
0.0588
-0.073
-29.8622
-14.3454
37.5332
29
10.0736
-1.4128
1.9223
2.1674
0.1537
2.0251
0.218
0.0708
-0.6894
0.1153
-0.0395
0.2876
0.3154
-0.1622
-0.1785
-0.0456
-0.0624
0.0384
-0.0585
0.0618
-0.1612
-31.9712
-17.5239
31.1949
30
1.8361
2.0933
-0.1775
1.5166
3.0468
6.9301
0.0047
-0.0334
0.3228
0.9584
-0.1439
1.1476
0.1192
-0.7771
0.1392
-0.1435
0.0755
0.1265
0.0598
-0.0359
0.1027
-46.491
3.7908
34.2231
31
3.3761
1.2587
-0.3435
1.9093
-0.6864
1.057
0.0402
-0.1526
0.1795
0.3227
0.0171
0.3478
-0.1402
-0.1184
-0.0573
-0.127
0.0609
0.0413
0.0416
-0.0038
-0.0054
-35.812
0.8804
28.6314
32
1.2637
0.055
3.6141
4.9298
0.2751
0.2083
0.1364
-0.1951
0.3278
-0.1476
-0.2345
0.8966
-0.3532
-0.4419
0.0981
-0.2767
0.0151
-0.0769
0.1814
0.047
0.184
-53.2629
-2.6763
14.1455
33
6.0041
-1.55
-2.0059
8.3249
4.0166
10.8531
-0.023
1.0242
0.7156
-0.4991
-0.1072
1.1166
-0.4989
-0.9978
0.1303
-0.3737
0.0292
-0.0737
0.0718
0.1059
0.295
-49.5549
4.6925
18.3516
34
6.5591
-0.5383
-1.9384
6.2592
0.2955
3.1466
-0.047
0.4769
1.0029
-0.1821
0.0646
0.8262
-0.3938
-0.1565
-0.0176
-0.1913
0.0786
-0.0461
-0.0835
0.0746
0.206
-37.2574
14.7491
21.7281
35
4.8076
-2.3594
-2.2076
8.3455
4.1841
8.3704
-0.014
0.6701
0.401
-0.5168
-0.0762
0.0602
-0.0386
-0.5174
0.0902
-0.099
0.0003
-0.0337
0.046
0.0248
-0.043
-24.0731
-4.0752
11.9151
36
2.6888
-0.8676
-1.0142
1.2093
1.1554
0
-0.0514
-0.1296
-0.0156
0.2047
-0.0817
0.1143
-0.1091
0.1504
0.1331
-0.0734
0.0182
-0.0055
0.0627
0.0118
-0.0302
-19.9548
0.2574
21.6068
37
2.5234
0.5749
-0.4947
7.3994
2.1506
1.6228
0.023
0.0601
0.3496
0.1634
0.0363
0.2629
0.0265
-0.0833
-0.0594
-0.1743
0.054
-0.0305
0.0113
0.0398
-0.0909
-32.0338
0.1148
23.7932
38
13.5491
0.5014
0.5564
11.8324
-3.3031
5.8797
-0.2288
1.6131
-0.7537
-1.4723
-0.0875
0.8006
0.6707
-0.9063
0.3163
-0.1316
-0.1094
-0.0174
0.1694
-0.2362
-0.0069
-40.9075
-21.1281
13.5946
39
5.0291
-1.8965
-5.4998
4.2444
1.5061
4.2046
-0.367
1.3548
-0.6076
-0.5549
-0.057
0.7034
0.4419
-1.0973
0.424
-0.1127
-0.1368
-0.0905
0.1857
-0.0789
0.0835
-40.9641
-19.2727
12.7915
40
1.8942
0.1241
-1.012
2.1899
1.4248
5.4872
-0.0034
-0.0759
-0.0114
0.1069
0.003
0.2135
0.0628
-0.0116
0.0003
-0.1791
-0.0044
-0.0072
0.0126
0.0221
-0.0651
-31.2394
-6.2455
24.5787
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
{ A|2 - 34 }
2
X-RAY DIFFRACTION
2
{ A|35 - 56 }
3
X-RAY DIFFRACTION
3
{ A|57 - 73 }
4
X-RAY DIFFRACTION
4
{ A|74 - 85 }
5
X-RAY DIFFRACTION
5
{ A|86 - 100 }
6
X-RAY DIFFRACTION
6
{ A|101 - 113 }
7
X-RAY DIFFRACTION
7
{ A|114 - 128 }
8
X-RAY DIFFRACTION
8
{ A|129 - 147 }
9
X-RAY DIFFRACTION
9
{ A|148 - 167 }
10
X-RAY DIFFRACTION
10
{ A|168 - 182 }
11
X-RAY DIFFRACTION
11
{ A|183 - 208 }
12
X-RAY DIFFRACTION
12
{ A|209 - 226 }
13
X-RAY DIFFRACTION
13
{ A|227 - 314 }
14
X-RAY DIFFRACTION
14
{ A|315 - 339 }
15
X-RAY DIFFRACTION
15
{ A|340 - 370 }
16
X-RAY DIFFRACTION
16
{ A|371 - 396 }
17
X-RAY DIFFRACTION
17
{ A|397 - 429 }
18
X-RAY DIFFRACTION
18
{ A|434 - 447 }
19
X-RAY DIFFRACTION
19
{ A|448 - 485 }
20
X-RAY DIFFRACTION
20
{ A|486 - 517 }
21
X-RAY DIFFRACTION
21
{ B|2 - 24 }
22
X-RAY DIFFRACTION
22
{ B|25 - 69 }
23
X-RAY DIFFRACTION
23
{ B|70 - 84 }
24
X-RAY DIFFRACTION
24
{ B|85 - 90 }
25
X-RAY DIFFRACTION
25
{ B|91 - 100 }
26
X-RAY DIFFRACTION
26
{ B|101 - 119 }
27
X-RAY DIFFRACTION
27
{ B|120 - 144 }
28
X-RAY DIFFRACTION
28
{ B|145 - 165 }
29
X-RAY DIFFRACTION
29
{ B|166 - 210 }
30
X-RAY DIFFRACTION
30
{ B|211 - 227 }
31
X-RAY DIFFRACTION
31
{ B|228 - 285 }
32
X-RAY DIFFRACTION
32
{ B|286 - 299 }
33
X-RAY DIFFRACTION
33
{ B|300 - 320 }
34
X-RAY DIFFRACTION
34
{ B|321 - 358 }
35
X-RAY DIFFRACTION
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