Resolution: 1.65→36.63 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.959 / SU B: 3.355 / SU ML: 0.053 / Cross valid method: THROUGHOUT / ESU R: 0.083 / ESU R Free: 0.085 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18207
2602
5.1 %
RANDOM
Rwork
0.14781
-
-
-
obs
0.14962
48581
98.86 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 27.123 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.31 Å2
0 Å2
-0.25 Å2
2-
-
-0.03 Å2
0 Å2
3-
-
-
0.29 Å2
Refinement step
Cycle: LAST / Resolution: 1.65→36.63 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3299
0
36
263
3598
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.022
3484
X-RAY DIFFRACTION
r_bond_other_d
0
0.02
3284
X-RAY DIFFRACTION
r_angle_refined_deg
1.409
1.991
4736
X-RAY DIFFRACTION
r_angle_other_deg
0.662
3
7690
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.072
5
458
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
42.513
26.277
137
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.647
15
649
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
5.143
15
13
X-RAY DIFFRACTION
r_chiral_restr
0.085
0.2
578
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
3871
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
602
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
2.528
1.5
2228
X-RAY DIFFRACTION
r_mcbond_other
0.992
1.5
918
X-RAY DIFFRACTION
r_mcangle_it
3.882
2
3640
X-RAY DIFFRACTION
r_scbond_it
5.96
3
1256
X-RAY DIFFRACTION
r_scangle_it
9.149
4.5
1096
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 1.65→1.693 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.287
166
-
Rwork
0.231
3396
-
obs
-
-
94.94 %
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
10.5516
-5.4483
-1.3363
3.5924
3.6611
14.627
0.0118
0.4358
0.5318
-0.1414
-0.1978
0.0257
-0.7446
-0.7196
0.186
0.1403
0.0774
-0.0098
0.2001
0.2351
0.4045
-2.492
11.905
12.21
2
1.891
-0.2299
0.5223
8.6199
0.8566
1.2524
-0.115
0.4122
0.0764
-0.4559
0.2491
0.1803
-0.0402
-0.0573
-0.1341
0.1112
-0.0202
-0.0025
0.1978
0.0507
0.0478
1.618
-1.244
10.196
3
1.4407
-1.9123
0.3607
3.3246
-0.0372
0.8105
0.051
0.0993
-0.0083
-0.0335
0.0026
0.0802
0.1537
-0.1387
-0.0536
0.084
-0.0429
0.0014
0.1731
0.0335
0.0662
1.537
-8.991
19.366
4
2.1771
0.7546
0.7951
3.3939
2.045
1.3022
-0.0515
0.3372
0.1844
0.0134
-0.0638
0.1512
0.011
-0.0076
0.1153
0.0671
-0.0032
-0.0069
0.1551
0.0219
0.0183
-4.499
-4.681
15.248
5
0.9044
-1.0881
0.6552
1.7934
1.3079
9.8813
0.1391
0.0189
-0.1279
-0.1464
-0.0891
0.1484
0.2837
-0.3979
-0.0499
0.0652
-0.0415
-0.0065
0.0575
-0.0239
0.0335
-1.604
-15.491
18.39
6
3.0634
-0.4711
0.1719
0.7756
-0.5412
2.0835
-0.0667
0.045
-0.061
0.0655
0.0519
0.038
0.0082
-0.1781
0.0148
0.0209
0.0042
0.0179
0.0863
-0.0059
0.0172
-6.821
-5.544
25.738
7
3.1158
-2.9033
2.695
2.9062
-3.0118
6.9565
0.2455
-0.2794
-0.1956
-0.1684
0.2201
0.1447
0.5241
-0.4936
-0.4656
0.1196
-0.0933
-0.0552
0.0938
0.0414
0.1022
-0.258
-15.89
29.433
8
0.758
0.8322
0.271
3.7846
0.6837
1.4926
0.0238
0.1415
-0.0561
0.0455
-0.0541
-0.0813
0.122
-0.1825
0.0303
0.052
0.0015
0.0244
0.0868
-0.0186
0.0286
6.769
-8.213
21.449
9
10.7014
-7.844
-2.8917
6.5923
0.2208
5.4939
0.1402
0.2871
0.5291
-0.0578
-0.1744
-0.4784
-0.324
0.0175
0.0342
0.1115
-0.0474
0.0389
0.0974
0.0189
0.06
17.827
6.563
18.764
10
0.8225
0.4403
0.0767
1.1182
-0.0717
1.2389
0.0441
0.0404
-0.0173
0.0281
-0.0138
-0.0313
-0.0403
-0.1041
-0.0303
0.0325
0.0146
0.0192
0.0485
0.0028
0.0156
9.969
-1.772
27.592
11
0.7501
-0.5841
0.0414
10.2913
-0.6156
1.8462
0.0069
0.1828
-0.0572
-0.1636
-0.1503
-0.0625
0.043
-0.0806
0.1434
0.0351
0.0095
0.0276
0.0733
-0.0223
0.0374
10.732
-7.699
17.546
12
6.0299
1.8154
2.4985
1.9015
1.2858
1.6068
-0.1848
0.2801
0.3051
-0.2039
0.1282
0.0231
-0.2423
0.0469
0.0566
0.0959
0.017
0.0221
0.045
0.0263
0.0279
11.805
9.057
17.396
13
0.221
-0.2211
-0.2467
1.6177
-0.8099
1.2414
-0.0274
-0.0165
0.0029
0.157
-0.0115
-0.0394
-0.1704
-0.0578
0.0389
0.0927
0.0413
0.003
0.0631
-0.0149
0.0212
12.183
7.344
41.28
14
10.3107
3.3843
2.3052
4.9657
-1.1093
2.1972
-0.1247
0.1383
0.3308
0.4129
-0.0967
-0.0086
-0.4987
0.0675
0.2214
0.1619
-0.0071
-0.0346
0.0313
-0.0066
0.037
12.989
12.844
40.19
15
2.5316
2.5585
0.0058
3.5488
-0.7487
1.0162
0.0034
-0.1021
0.0829
0.1284
-0.0366
0.046
-0.1823
-0.1998
0.0332
0.0791
0.0384
0.0267
0.0654
-0.0118
0.0309
6.652
7.369
37.827
16
5.0933
-2.8865
-1.2693
9.409
6.085
4.0242
0.1443
0.1617
0.3942
-0.5541
0.1089
-0.4694
-0.3614
0.0987
-0.2532
0.0614
-0.001
0.0437
0.0434
0.0178
0.0647
23.793
7.083
28.926
17
2.2804
-2.1717
1.3624
3.3728
-1.8702
3.2979
-0.0689
-0.0346
0.1125
0.1066
0.0092
-0.1313
-0.0899
0.0519
0.0598
0.031
0.0049
0.0158
0.0207
-0.002
0.0214
21.434
1.228
36.344
18
0.6964
0.0791
0.0282
0.4507
0.7793
1.4342
0.0234
0.0359
-0.0641
-0.0069
0.029
-0.0658
0.0139
0.0108
-0.0525
0.049
0.0244
0.0334
0.0591
-0.0121
0.0545
15.694
-0.817
29.602
19
5.4587
-4.1591
1.2006
13.0069
-3.5449
3.1703
-0.0121
0.2903
0.2218
-0.406
0.1859
0.4537
-0.1105
0.1112
-0.1738
0.0673
-0.008
-0.0133
0.0813
0.0424
0.0523
7.149
8.167
8.417
20
1.4816
-1.0441
2.5274
12.8162
-3.3442
4.5185
-0.1545
0.3177
0.2371
-0.4262
-0.2711
-0.3861
-0.2064
0.5246
0.4256
0.1158
0.0317
0.0142
0.1822
0.0738
0.0529
10.021
4.175
7.107
21
0.5009
1.1732
0.6066
2.7903
1.6347
1.821
0.1791
0.0525
0.1986
0.4882
0.1239
0.3646
0.5042
0.0273
-0.303
0.2647
0.0179
-0.0186
0.2765
0.1433
0.4043
21.944
-12.34
73.963
22
2.0504
-4.7332
0.9778
12.7319
-0.9834
1.4501
-0.3631
-0.3105
0.2093
0.483
0.457
-0.6721
-0.3861
-0.2196
-0.0939
0.1593
0.0978
-0.0293
0.2182
-0.0559
0.0804
24.144
0.085
71.497
23
2.8647
-1.1449
0.9886
10.2617
3.7924
2.8331
0.1201
-0.5486
0.2469
0.4595
-0.371
0.2624
0.001
-0.526
0.251
0.1901
0.0019
0.028
0.2021
-0.0713
0.0556
17.399
5.574
65.247
24
10.5596
-2.8037
-5.7214
2.5456
2.7671
5.0413
-0.4833
-1.0282
-1.4327
0.1654
0.0951
0.001
0.2713
-0.0584
0.3882
0.1254
0.0643
0.0631
0.4303
0.2077
0.2968
14.831
-6.14
69.674
25
9.3692
-2.4
-0.5111
7.8186
-2.5667
4.7654
0.0618
-1.0989
0.4858
0.4361
0.4171
0.1762
-0.4932
0.4651
-0.4789
0.2025
0.0449
0.0222
0.3472
-0.1428
0.0843
15.853
5.824
73.696
26
10.0198
-0.4155
-2.7995
1.6713
-0.7389
3.6672
-0.2662
0.1821
-0.5256
0.2125
-0.0472
0.2121
-0.1226
-0.8204
0.3134
0.1224
0.0288
0.0674
0.3107
-0.0791
0.1069
7.651
-1.07
65.031
27
0.8641
0.5149
-0.9122
0.3701
0.3499
13.6597
0.1471
0.0806
0.1027
0.0838
0.0493
0.0538
-0.2186
-0.2069
-0.1964
0.0642
0.0655
0.0191
0.1315
-0.0066
0.0194
7.113
4.706
63.929
28
10.8839
-0.4351
6.3956
1.9136
-0.2061
4.0669
-0.5121
0.0626
0.4637
0.1779
0.138
-0.0689
-0.2577
0.0387
0.3741
0.1192
0.0298
0.0075
0.057
-0.0213
0.0767
11.25
8.813
55.124
29
1.0072
-0.6769
-0.5341
2.0011
1.3511
1.8395
-0.0308
-0.1055
0.0606
0.1946
-0.0362
-0.0522
0.0517
-0.0316
0.0669
0.0413
-0.0061
-0.0068
0.0564
-0.0039
0.0182
22.594
-5.767
58.899
30
0.3233
-0.5171
0.3282
1.1501
-0.1749
0.8067
-0.021
-0.0391
-0.0048
0.0738
0.008
0.0355
-0.044
-0.0641
0.013
0.0473
-0.01
0.0171
0.0777
0.0011
0.0079
18.986
-6.317
52.906
31
2.6205
-2.1412
3.1565
9.1244
-4.2402
4.9103
0.1051
-0.2107
0.0034
0.2493
0.0384
-0.1748
0.1128
-0.0726
-0.1434
0.0641
0.002
-0.0042
0.1036
-0.0263
0.0601
25.003
-5.29
61.812
32
2.8661
-1.0588
0.905
6.0427
1.1194
1.8605
0.1657
-0.0567
-0.4738
0.4519
-0.0437
-0.7237
0.3483
-0.0288
-0.122
0.1374
-0.0031
-0.0771
0.0913
0.0344
0.2774
28.454
-18.026
55.038
33
0.7911
-0.4623
0.6645
0.7958
0.0279
1.6699
0.0861
-0.0313
-0.0385
-0.0433
-0.0057
0.0421
0.0733
-0.0897
-0.0804
0.0381
-0.0109
0.0144
0.0166
0.007
0.0246
12.545
-14.699
39.407
34
3.9399
-1.4443
-1.9029
2.9378
-0.2604
4.1484
0.0914
-0.0308
0.0613
-0.0898
0.0935
-0.068
0.4079
0.0246
-0.185
0.0866
-0.0151
-0.0118
0.0245
-0.0114
0.0393
16.32
-20.143
39.959
35
5.5794
2.6139
-0.6558
4.7461
-2.0622
0.9572
0.1835
-0.3206
-0.0569
0.0784
-0.1563
0.1002
-0.0018
0.0323
-0.0272
0.0879
-0.0171
0.0775
0.1321
0.01
0.0829
3.785
-13.6
48.514
36
5.2815
-4.5734
0.9215
4.4874
0.3557
2.7105
0.2726
-0.1542
-0.1275
-0.2104
0.0004
0.0089
0.0985
-0.278
-0.273
0.0585
-0.0249
0.0195
0.0686
0.0091
0.0533
10.786
-15.124
44.324
37
10.8705
5.8387
0.0497
4.3381
-1.1852
2.4063
-0.1194
0.4096
-0.117
-0.0225
0.1397
-0.0363
0.2136
0.2769
-0.0203
0.0924
0.0228
0.0021
0.0618
-0.009
0.0217
25.024
-20.739
44.81
38
7.8781
-0.3832
4.8878
10.0289
-5.785
6.1072
0.2326
0.3404
-0.0676
-0.2047
-0.4867
-0.5295
0.2465
0.4764
0.2541
0.035
0.0204
0.0302
0.0899
0.029
0.0513
30.046
-10.723
43.163
39
1.5603
0.6506
0.4829
0.4954
-0.3404
1.8015
0.0636
0.0206
0.047
-0.0175
-0.0407
0.0221
0.0878
0.0932
-0.0229
0.0367
0.009
0.0201
0.0442
-0.0029
0.0153
20.394
-7.827
41.739
40
0.6626
-2.08
1.7355
7.129
-6.3622
10.288
-0.055
-0.0628
0.1245
0.1494
0.1221
-0.3908
0.2525
0.182
-0.0671
0.0388
0.0145
-0.0452
0.0928
-0.0223
0.0607
29.949
-9.703
64.97
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
7 - 11
2
X-RAY DIFFRACTION
2
A
12 - 25
3
X-RAY DIFFRACTION
3
A
26 - 36
4
X-RAY DIFFRACTION
4
A
37 - 49
5
X-RAY DIFFRACTION
5
A
50 - 56
6
X-RAY DIFFRACTION
6
A
57 - 71
7
X-RAY DIFFRACTION
7
A
72 - 78
8
X-RAY DIFFRACTION
8
A
79 - 90
9
X-RAY DIFFRACTION
9
A
91 - 95
10
X-RAY DIFFRACTION
10
A
96 - 116
11
X-RAY DIFFRACTION
11
A
117 - 121
12
X-RAY DIFFRACTION
12
A
122 - 132
13
X-RAY DIFFRACTION
13
A
133 - 152
14
X-RAY DIFFRACTION
14
A
153 - 164
15
X-RAY DIFFRACTION
15
A
165 - 180
16
X-RAY DIFFRACTION
16
A
181 - 188
17
X-RAY DIFFRACTION
17
A
189 - 194
18
X-RAY DIFFRACTION
18
A
195 - 212
19
X-RAY DIFFRACTION
19
A
213 - 218
20
X-RAY DIFFRACTION
20
A
219 - 224
21
X-RAY DIFFRACTION
21
B
10 - 17
22
X-RAY DIFFRACTION
22
B
18 - 25
23
X-RAY DIFFRACTION
23
B
26 - 33
24
X-RAY DIFFRACTION
24
B
34 - 46
25
X-RAY DIFFRACTION
25
B
47 - 52
26
X-RAY DIFFRACTION
26
B
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