Resolution: 1.87→75.45 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.952 / SU B: 4.266 / SU ML: 0.058 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.13 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19866
1622
2 %
RANDOM
Rwork
0.14889
-
-
-
all
0.14989
81348
-
-
obs
0.14989
79656
98.58 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 24.469 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.05 Å2
0.03 Å2
0 Å2
2-
-
0.05 Å2
0 Å2
3-
-
-
-0.08 Å2
Refinement step
Cycle: LAST / Resolution: 1.87→75.45 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
8295
0
6
1167
9468
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.02
0.021
8616
X-RAY DIFFRACTION
r_angle_refined_deg
1.687
1.927
11717
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.452
5
1065
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.632
24.161
435
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.492
15
1368
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.232
15
49
X-RAY DIFFRACTION
r_chiral_restr
0.129
0.2
1193
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.021
6805
X-RAY DIFFRACTION
r_mcbond_it
0.89
1.5
5232
X-RAY DIFFRACTION
r_mcangle_it
1.38
2
8410
X-RAY DIFFRACTION
r_scbond_it
2.459
3
3384
X-RAY DIFFRACTION
r_scangle_it
3.406
4.5
3299
LS refinement shell
Resolution: 1.869→1.918 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.306
106
-
Rwork
0.244
4932
-
obs
-
-
83.6 %
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
3.4652
0.8259
-2.7441
0.3941
-0.3353
2.6955
0.4267
0.2294
0.7003
0.0177
-0.1209
0.3095
-0.4966
-0.4902
-0.3058
0.3234
0.0638
-0.0202
0.2892
-0.0442
0.2716
30.7337
69.7892
104.8942
2
8.2615
4.7955
0.8607
4.7381
0.057
1.2152
0.1271
-0.2216
0.1984
0.2056
-0.1471
0.0833
-0.0774
-0.0195
0.0199
0.094
0.0252
0.0273
0.0887
-0.0117
0.0387
26.3795
59.8123
110.089
3
0.717
0.3365
0.432
4.182
3.5941
5.1587
0.0254
-0.0973
-0.063
0.2281
-0.0283
0.2246
0.2567
-0.1948
0.0029
0.0355
-0.0135
0.0256
0.0879
0.0431
0.0652
17.2901
38.3616
99.6161
4
3.0548
0.3402
-0.2408
2.6562
0.7702
3.7823
0.0473
-0.0236
-0.2284
-0.0252
-0.0024
0.0226
0.2635
-0.0452
-0.0449
0.0228
-0.0036
-0.0097
0.0069
0.0085
0.025
24.9737
32.051
82.2837
5
3.2136
-0.1601
0.8368
1.0959
-0.4476
1.3996
-0.0157
-0.0632
0.0541
0.0544
0.0128
-0.0425
-0.0261
0.0108
0.0029
0.0076
-0.0051
0.003
0.0093
-0.0084
0.0085
32.0479
42.5686
93.3614
6
0.179
-0.6514
-0.2567
2.5929
1.6528
5.1893
-0.0139
-0.0332
-0.0955
0.0033
-0.0002
0.4066
-0.1905
-0.4994
0.0141
0.0135
0.0187
0.0068
0.1067
0.0047
0.1053
15.2709
45.3447
90.6073
7
3.7001
-2.5434
-1.4159
4.4146
1.1902
1.3509
-0.0441
-0.0688
-0.1848
0.1691
0.0396
0.0062
0.1862
0.0597
0.0045
0.0399
0.0023
-0.0161
0.0426
0.0077
0.0197
32.3616
36.8369
95.23
8
3.3686
-0.6302
0.1432
1.841
0.1914
1.57
0.0289
-0.0185
0.0978
0.1034
0.0097
-0.0857
-0.0968
0.0212
-0.0386
0.0389
-0.0016
0.0181
0.0016
-0.0011
0.0216
30.4057
53.3053
100.3315
9
7.283
-1.0452
0.6578
7.5423
1.1936
6.8609
0.0176
0.4595
0.0544
-0.2652
-0.0165
0.5348
0.1396
-0.3585
-0.0011
0.0884
0.0343
0.0035
0.1178
0.0157
0.1603
13.1551
60.5817
91.82
10
1.5111
-0.674
0.1216
2.3611
-0.4047
1.3221
-0.0007
-0.0341
0.0759
0.1039
0.0736
0.0754
-0.1464
-0.0863
-0.0729
0.0296
-0.0019
0.0256
0.0509
-0.0181
0.0317
29.0148
56.7965
99.6433
11
2.5473
-0.5191
0.9759
2.0088
-0.4704
2.3922
-0.0385
0.0276
0.1319
0.1366
-0.0061
-0.0709
-0.2339
0.1063
0.0445
0.0662
-0.0219
0.0418
0.0333
-0.0161
0.0648
38.1018
63.9657
91.9167
12
1.4093
-0.4122
0.5357
4.8445
-2.8413
7.6071
0.0641
0.0489
0.1789
0.458
-0.1755
-0.3976
-0.3982
0.5005
0.1114
0.0768
-0.0279
0.0096
0.103
-0.0413
0.1269
40.3005
64.4788
103.1448
13
2.3686
-0.2448
0.9209
2.0377
-0.2029
2.9054
-0.0506
0.1497
0.175
-0.1712
-0.0052
-0.0196
-0.2797
0.0258
0.0558
0.0783
0.0134
0.0433
0.0489
0.0052
0.0953
33.4014
65.872
82.071
14
5.7791
-1.7848
-0.7136
1.4782
-0.2052
1.2464
0.0181
-0.1543
0.0935
0.0039
-0.0002
-0.1472
0.0075
0.1759
-0.0179
0.0668
-0.0116
0.0143
0.0505
-0.0175
0.0704
46.4945
56.7004
81.9319
15
1.724
0.1524
0.435
1.6961
0.691
2.8296
0.0731
0.146
0.1806
-0.2188
-0.0676
0.048
-0.2806
-0.1642
-0.0055
0.0555
0.0259
0.0164
0.041
0.0135
0.0408
30.0587
56.0081
70.2504
16
2.4648
1.3743
1.693
2.6585
1.6147
5.738
-0.0968
-0.0058
0.1669
-0.1943
0.1374
-0.0626
-0.6178
0.2455
-0.0406
0.0791
-0.016
0.0307
0.0652
0.0067
0.1283
46.3527
64.7843
81.3011
17
0.6691
0.2426
0.2358
1.1278
-0.1993
1.5687
0.0047
-0.0962
0.0416
0.0248
-0.031
-0.099
0.0188
0.0772
0.0264
0.0059
0.0022
0.0031
0.0323
-0.0071
0.0219
37.6699
47.9737
81.6317
18
0.3921
0.1559
-0.4679
2.5368
-2.5432
2.8201
0.0182
0.0988
0.0205
-0.0362
0.1512
0.1909
0.0093
-0.2487
-0.1694
0.01
0.0074
-0.021
0.0658
-0.0211
0.0836
17.8807
41.7115
78.1987
19
3.8719
2.0702
-1.4084
2.389
-0.5038
1.3385
-0.0333
0.1211
-0.0546
-0.1528
0.0145
-0.1863
0.0921
0.1945
0.0188
0.0289
0.0381
0.0209
0.0851
0.0138
0.0211
44.2986
45.426
77.3742
20
4.8208
3.2369
2.4374
7.4855
5.3164
5.7266
0.1528
0.0375
-0.302
0.0806
-0.0896
-0.3357
0.3506
0.1126
-0.0632
0.0776
0.044
-0.0023
0.0823
0.0313
0.0649
43.4077
28.6825
79.698
21
0.585
-0.1921
-0.1862
0.6117
0.064
1.2022
0.0139
0.0931
-0.0914
-0.0646
0.0035
-0.0401
0.1308
0.0901
-0.0173
0.0245
0.0117
-0.003
0.0524
-0.0032
0.0469
35.2875
35.6954
63.3284
22
4.1511
2.5661
1.2655
4.4652
1.6091
0.6357
0.1511
0.2956
-0.4096
0.2258
-0.2805
0.7423
0.1407
-0.0693
0.1294
0.2978
-0.064
-0.0169
0.3007
-0.0884
0.4296
27.8018
24.6066
85.333
23
1.5553
0.3842
-1.6688
0.0986
-0.4109
1.7919
0.0872
-0.1252
-0.0252
0.0153
-0.0658
-0.0416
-0.1224
0.1476
-0.0213
0.3644
-0.0124
0.0287
0.3272
-0.0087
0.3815
44.2319
54.5754
7.7223
24
0.9119
1.6894
0.1606
7.4778
-1.772
1.0959
-0.1376
0.0842
0.0465
0.0548
0.0863
-0.1146
-0.1214
0.015
0.0513
0.1643
0.0134
0.0164
0.184
-0.0074
0.1314
35.8673
45.563
2.61
25
1.6844
0.6878
-2.025
1.1691
-0.6817
3.4175
-0.1056
0.1477
-0.1507
-0.2076
0.0049
-0.0379
0.2673
-0.0151
0.1007
0.1264
0.0338
-0.0202
0.125
-0.0304
0.1118
22.4225
28.4991
16.2421
26
1.301
-0.8227
-0.5539
2.9514
-0.0467
2.4261
0.0651
0.0942
-0.1276
0.0102
-0.0873
0.1568
0.1759
-0.1651
0.0222
0.0409
-0.0031
-0.0241
0.0541
-0.0154
0.0346
15.2144
33.9496
34.08
27
1.6941
-1.2043
0.5511
3.0663
-1.0452
1.3712
0.0334
0.0934
0.0806
-0.1014
0.0111
-0.0324
-0.0077
-0.0076
-0.0446
0.0636
0.0339
0.0216
0.0723
-0.004
0.0237
19.9685
44.3948
21.4548
28
4.7081
1.4914
-2.2699
5.0965
-1.3852
2.2207
0.1221
-0.0968
-0.1316
0.1115
-0.0883
-0.4048
-0.0358
0.3219
-0.0337
0.1038
0.0707
-0.009
0.1169
-0.0356
0.089
30.8123
31.5715
24.6479
29
4.2434
-1.483
-1.4518
1.9513
1.1994
1.6885
0.0754
0.1909
-0.1176
-0.1101
-0.0441
0.1772
0.0313
-0.1951
-0.0313
0.0998
0.0482
-0.0247
0.0975
0.0234
0.0387
14.8757
41.5088
20.2419
30
1.0934
0.0703
0.1075
1.6713
-0.1292
0.8283
0.0257
0.1677
0.0289
-0.1302
0.0172
-0.0554
-0.0672
0.0668
-0.0429
0.1298
0.0333
0.0488
0.1583
-0.0243
0.0713
29.5843
46.7357
12.9523
31
1.9856
0.1735
0.1127
7.9629
1.0309
3.9655
0.0345
-0.13
-0.1175
0.1358
-0.0854
-0.0941
0.0072
-0.1411
0.0509
0.1808
0.0427
0.0254
0.1907
-0.0164
0.233
45.0798
35.8227
20.6894
32
1.5674
-0.1793
-0.0422
1.1253
0.0013
1.1651
-0.0221
0.234
0.0229
-0.118
0.0743
-0.1261
-0.1129
0.2194
-0.0521
0.1474
0.0371
0.0636
0.1448
-0.0088
0.1026
33.9763
47.3324
13.2874
33
1.8065
-0.1114
1.218
2.235
-0.3577
2.2315
0.0078
0.0678
0.0666
-0.1089
0.0633
-0.0316
-0.1107
0.1662
-0.0711
0.1319
0.0008
0.0803
0.1567
0.0033
0.0898
36.3454
59.131
19.3471
34
4.5323
-0.204
1.9133
1.4994
-0.2712
3.3825
-0.2134
0.1474
0.1278
-0.2026
0.1404
-0.0059
-0.31
0.1992
0.0729
0.2316
-0.0004
0.0548
0.1765
0.0105
0.1444
34.4456
60.143
8.4011
35
1.8077
-0.2081
1.5942
1.935
-0.8495
1.8642
-0.0402
-0.0239
0.0564
0.0939
-0.0576
-0.1746
-0.1401
0.1884
0.0978
0.1388
-0.0027
0.0497
0.2162
-0.0268
0.1352
41.359
56.8718
28.9508
36
1.8193
-0.8965
-0.1377
2.7099
0.2138
1.2905
0.026
-0.0073
0.1771
-0.2024
0.0236
0.0451
-0.1923
-0.0207
-0.0496
0.1401
-0.0177
0.0397
0.1381
0.0213
0.0983
26.9002
63.5596
29.9309
37
1.1069
-0.0519
0.4482
0.5029
-0.9935
2.1242
0.0599
0.0624
0.1156
0.0563
-0.1373
-0.0592
-0.1095
0.3533
0.0774
0.0364
-0.0046
0.0374
0.1367
-0.0473
0.1441
35.333
50.6264
42.091
38
0.9893
0.3736
0.8031
1.1965
-1.3511
3.8988
0.0378
0.0833
0.0948
0.0413
-0.1392
-0.0889
-0.3521
0.4753
0.1014
0.1982
-0.0347
0.0626
0.1635
0.0052
0.1601
34.6179
67.8146
29.5476
39
0.6859
0.3084
0.1733
0.6886
0.3299
0.8969
0.0256
0.1347
0.1349
-0.1144
-0.044
0.0413
-0.0879
0.0888
0.0185
0.0497
0.0282
0.0294
0.0714
0.0276
0.0527
23.9981
52.2457
32.0023
40
1.5075
0.8902
1.204
1.7095
0.4882
1.0833
0.1277
0.0347
-0.1886
0.007
-0.0023
-0.156
0.1911
0.1182
-0.1254
0.0895
0.0746
0.0075
0.1164
-0.0018
0.0714
27.2318
32.3525
36.5323
41
0.8936
1.2004
0.3003
4.6159
0.6394
1.424
0.0643
-0.0768
0.2379
0.1022
-0.0686
0.1195
-0.1467
-0.0918
0.0042
0.0365
0.0302
0.0363
0.0833
0.0144
0.0953
18.7118
57.2301
36.0399
42
5.0959
4.3622
-4.2083
4.737
-2.5629
6.5102
0.1039
0.0327
0.3501
0.0141
0.0443
0.3663
-0.1602
-0.2209
-0.1482
0.0424
0.0317
-0.0227
0.1062
0.0249
0.1016
4.1389
49.1079
35.9776
43
1.1486
0.0623
0.1474
0.5146
0.2585
1.274
0.0254
-0.0307
0.0496
0.0507
-0.0039
0.0847
-0.0327
-0.0847
-0.0215
0.0186
0.0077
0.0077
0.0275
0.02
0.0406
15.3654
46.6816
51.4041
44
0.0371
0.2901
0.1118
3.2022
1.1781
0.4382
0.053
-0.0422
-0.0195
0.2252
-0.1435
0.2145
0.1028
-0.0802
0.0905
0.1995
0.0076
-0.0013
0.2078
0.0173
0.2246
7.6685
28.6857
28.9076
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 6
2
X-RAY DIFFRACTION
2
A
7 - 14
3
X-RAY DIFFRACTION
3
A
15 - 35
4
X-RAY DIFFRACTION
4
A
36 - 49
5
X-RAY DIFFRACTION
5
A
50 - 73
6
X-RAY DIFFRACTION
6
A
74 - 81
7
X-RAY DIFFRACTION
7
A
82 - 102
8
X-RAY DIFFRACTION
8
A
103 - 133
9
X-RAY DIFFRACTION
9
A
134 - 144
10
X-RAY DIFFRACTION
10
A
145 - 182
11
X-RAY DIFFRACTION
11
A
183 - 210
12
X-RAY DIFFRACTION
12
A
211 - 219
13
X-RAY DIFFRACTION
13
A
220 - 236
14
X-RAY DIFFRACTION
14
A
237 - 259
15
X-RAY DIFFRACTION
15
A
260 - 275
16
X-RAY DIFFRACTION
16
A
276 - 291
17
X-RAY DIFFRACTION
17
A
292 - 319
18
X-RAY DIFFRACTION
18
A
320 - 335
19
X-RAY DIFFRACTION
19
A
336 - 356
20
X-RAY DIFFRACTION
20
A
357 - 365
21
X-RAY DIFFRACTION
21
A
366 - 513
22
X-RAY DIFFRACTION
22
A
514 - 523
23
X-RAY DIFFRACTION
23
B
1 - 6
24
X-RAY DIFFRACTION
24
B
7 - 14
25
X-RAY DIFFRACTION
25
B
15 - 35
26
X-RAY DIFFRACTION
26
B
36 - 49
27
X-RAY DIFFRACTION
27
B
50 - 73
28
X-RAY DIFFRACTION
28
B
74 - 81
29
X-RAY DIFFRACTION
29
B
82 - 102
30
X-RAY DIFFRACTION
30
B
103 - 133
31
X-RAY DIFFRACTION
31
B
134 - 144
32
X-RAY DIFFRACTION
32
B
145 - 182
33
X-RAY DIFFRACTION
33
B
183 - 210
34
X-RAY DIFFRACTION
34
B
211 - 219
35
X-RAY DIFFRACTION
35
B
220 - 236
36
X-RAY DIFFRACTION
36
B
237 - 259
37
X-RAY DIFFRACTION
37
B
260 - 275
38
X-RAY DIFFRACTION
38
B
276 - 291
39
X-RAY DIFFRACTION
39
B
292 - 319
40
X-RAY DIFFRACTION
40
B
320 - 335
41
X-RAY DIFFRACTION
41
B
336 - 356
42
X-RAY DIFFRACTION
42
B
357 - 365
43
X-RAY DIFFRACTION
43
B
366 - 513
44
X-RAY DIFFRACTION
44
B
514 - 526
+
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