Resolution: 1.9→20 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.942 / SU B: 8.373 / SU ML: 0.118 / Cross valid method: THROUGHOUT / ESU R: 0.14 / ESU R Free: 0.134 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22964
8508
5 %
RANDOM
Rwork
0.19173
-
-
-
obs
0.1936
126128
99.69 %
-
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: 32.994 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.56 Å2
0 Å2
0 Å2
2-
-
3.6 Å2
0 Å2
3-
-
-
-3.04 Å2
Refinement step
Cycle: LAST / Resolution: 1.9→20 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
13866
0
54
672
14592
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.019
14234
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
9459
X-RAY DIFFRACTION
r_angle_refined_deg
1.762
1.937
19296
X-RAY DIFFRACTION
r_angle_other_deg
0.999
3
22918
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.56
5
1793
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.663
23.437
643
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.509
15
2333
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.722
15
108
X-RAY DIFFRACTION
r_chiral_restr
0.099
0.2
2166
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
16018
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
3070
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
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
Refine LS restraints NCS
Dom-ID: 1 / Refine-ID: X-RAY DIFFRACTION
Ens-ID
Auth asym-ID
Number
Type
Rms dev position (Å)
Weight position
1
A
1692
mediumpositional
0.16
0.5
2
B
1692
mediumpositional
0.16
0.5
3
C
1692
mediumpositional
0.19
0.5
4
D
1692
mediumpositional
0.17
0.5
5
E
1692
mediumpositional
0.19
0.5
6
F
1692
mediumpositional
0.22
0.5
1
A
1946
loosepositional
0.34
5
2
B
1946
loosepositional
0.32
5
3
C
1946
loosepositional
0.32
5
4
D
1946
loosepositional
0.37
5
5
E
1946
loosepositional
0.37
5
6
F
1946
loosepositional
0.37
5
1
A
1692
mediumthermal
2.2
2
2
B
1692
mediumthermal
2.77
2
3
C
1692
mediumthermal
2.97
2
4
D
1692
mediumthermal
3.24
2
5
E
1692
mediumthermal
3.6
2
6
F
1692
mediumthermal
4.96
2
1
A
1946
loosethermal
2.53
10
2
B
1946
loosethermal
2.88
10
3
C
1946
loosethermal
3.06
10
4
D
1946
loosethermal
3.37
10
5
E
1946
loosethermal
3.8
10
6
F
1946
loosethermal
5.56
10
LS refinement shell
Resolution: 1.9→1.949 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.332
604
-
Rwork
0.32
11336
-
obs
-
-
99.79 %
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
3.1041
0.2729
-0.6974
2.0135
1.4475
7.364
0.1542
-0.0311
-0.2465
-0.1062
-0.1581
0.0022
0.279
-0.1784
0.0038
0.0478
-0.0069
-0.0475
0.3568
0.0036
0.1699
2.6264
10.4652
80.0197
2
1.5126
0.2571
0.3427
1.4611
-0.0722
1.9893
0.1115
-0.1033
-0.1685
0.0223
-0.0414
0.1211
0.2331
-0.6036
-0.0701
0.0339
-0.0638
-0.0166
0.2792
0.0139
0.1356
6.0609
10.062
93.2852
3
2.9707
1.5942
0.1104
5.4271
0.4515
3.7974
0.1231
0.0172
-0.0009
0.0461
0.0379
-0.2965
-0.044
-0.398
-0.1611
0.013
0.0119
-0.0251
0.276
0.0084
0.1348
10.3067
15.7536
88.153
4
0.7494
-0.5831
0.147
0.4627
-0.032
1.5384
0.0786
0.0391
-0.1363
-0.0284
-0.0474
0.087
0.3193
-0.2998
-0.0312
0.163
-0.0612
-0.0214
0.0922
0.0159
0.1976
28.1123
5.3795
96.3614
5
5.0124
0.5951
-1.5209
2.1133
-1.0056
1.8176
0.1327
-0.3475
0.1086
0.0622
0.0182
-0.0879
0.3479
-0.2334
-0.1509
0.2268
-0.1546
-0.0495
0.1304
0.0339
0.235
21.4665
-1.8587
108.3632
6
3.5857
0.241
0.3882
0.2655
-0.4119
2.1259
0.1564
-0.0512
-0.3838
-0.0343
-0.0092
0.0636
0.5984
-0.3135
-0.1472
0.3278
-0.165
-0.0412
0.0959
0.0288
0.2917
20.5784
-7.9879
103.8232
7
6.3231
-0.7854
-1.1222
3.1754
-1.0607
4.0869
-0.0728
0.3716
0.1872
-0.0747
0.0074
0.3141
-0.3456
-0.478
0.0653
0.0814
0.1016
-0.0455
0.2949
0.0535
0.1142
12.9062
27.7486
71.9525
8
1.601
-0.2127
0.6092
1.1943
-0.3601
2.014
-0.0066
0.3396
0.1942
-0.0694
-0.1221
-0.0554
-0.3115
0.0767
0.1287
0.1007
0.0193
-0.0155
0.1563
0.0502
0.1178
26.2634
28.0114
76.5563
9
1.1487
0.2969
0.8369
2.8293
0.7645
2.6838
0.0556
0.1401
-0.0499
-0.0342
-0.0988
0.2156
0.0304
-0.2148
0.0432
0.0125
0.0355
0.0127
0.211
0.0323
0.1334
20.5152
21.005
81.3886
10
0.4626
-0.2412
0.1502
0.2369
0.3622
2.5485
-0.0137
0.1157
0.0701
-0.03
-0.0762
-0.025
-0.3536
-0.2138
0.0899
0.1826
-0.0051
-0.0163
0.1067
0.0253
0.1894
27.5751
28.4204
99.2793
11
0.7803
-0.4585
-0.1985
2.1481
-0.401
5.5803
-0.122
0.1886
0.2094
0.0648
-0.1586
-0.0538
-0.3449
0.5835
0.2806
0.243
-0.1417
-0.0748
0.1588
0.1261
0.235
41.29
38.3409
93.3487
12
1.6187
-0.4009
0.138
0.7966
-0.8764
5.0506
-0.1374
0.2166
0.3294
0.1082
-0.0425
-0.1324
-0.8862
0.112
0.1799
0.4024
-0.1332
-0.0746
0.0729
0.0733
0.2903
35.4637
43.6692
93.6579
13
6.9424
0.8951
-0.5123
5.0678
-2.5898
1.3739
0.0743
-0.6398
-0.1226
-0.3638
-0.5004
-0.7652
0.3675
0.3907
0.4261
0.7064
0.4866
0.093
0.499
0.1515
0.4983
64.8895
-20.4635
115.8456
14
1.0305
0.2985
-0.3066
1.2256
-0.353
2.5445
-0.0081
-0.0145
-0.2397
-0.0298
-0.0117
-0.0851
0.7063
0.3562
0.0199
0.3066
0.1727
0.0072
0.1208
0.0432
0.1616
51.9007
-16.2236
114.9298
15
1.881
0.9125
-1.0382
2.5305
0.0833
4.7596
-0.1051
0.1546
-0.0914
-0.2865
0.0422
-0.2161
0.5507
0.7564
0.0629
0.1982
0.1851
0.0256
0.2523
0.0138
0.2584
57.6229
-11.6571
109.0822
16
1.4274
0.0953
0.3422
0.4914
0.3681
2.5149
-0.0437
-0.0237
-0.0966
0.1114
0.0311
0.0038
0.222
0.5251
0.0127
0.1259
0.0197
-0.0031
0.1344
0.0414
0.1245
48.5935
5.6436
120.6896
17
0.6718
0.2545
0.7922
4.1592
-1.1719
3.9115
0.0553
-0.0143
0.083
-0.1975
0.0895
0.3503
0.0876
0.0599
-0.1449
0.1698
-0.0173
0.0179
0.063
0.0767
0.1573
35.4656
-1.6451
126.2182
18
0.132
0.4347
0.1493
3.1992
-0.4606
0.9482
0.0211
-0.0176
0.006
0.166
0.0286
0.0871
0.1699
0.0146
-0.0497
0.2261
0.0112
0.0253
0.1113
0.0432
0.1258
39.2923
-3.121
132.7475
19
0.5323
0.3128
-0.9527
0.894
-0.6946
3.4234
-0.1437
0.0181
-0.254
-0.1069
-0.0246
-0.2981
0.3109
0.5848
0.1683
0.1671
0.1487
0.0673
0.6267
0.022
0.2776
71.8847
-1.5347
100.4057
20
0.9306
0.4721
-0.6851
1.5022
0.917
4.3912
-0.0888
-0.1204
-0.2292
-0.1966
0.1069
-0.2919
-0.0419
0.8247
-0.0182
0.0406
0.0665
0.0362
0.5973
0.0289
0.1571
73.2814
5.6863
103.8257
21
1.6473
-0.5534
0.1017
2.1286
-0.005
0.0204
0.0892
0.079
-0.1899
0.111
-0.0713
-0.2466
0.0615
0.0479
-0.018
0.2338
0.146
0.0312
0.6799
0.0486
0.3193
66.3671
-0.0657
105.2368
22
0.8674
-0.0707
0.1705
0.8011
-0.1727
2.1674
0.0495
0.161
-0.0384
-0.0232
-0.0701
-0.064
0.2049
0.4792
0.0206
0.0507
0.0357
0.0084
0.1877
0.0158
0.0995
49.2556
7.7306
97.3513
23
8.0293
-0.0125
-1.4177
0.0006
0.0093
4.5861
0.3174
-0.5953
0.5992
0.0039
-0.0076
0.0065
-0.3064
0.2181
-0.3098
0.2099
-0.1073
0.1111
0.3447
0.0058
0.2142
57.2239
22.2272
91.2976
24
4.4505
0.2256
-0.9925
0.1683
0.0873
0.5481
0.1272
0.206
0.138
-0.07
-0.0059
-0.0194
-0.1264
0.2197
-0.1213
0.1542
-0.0219
0.0332
0.4463
0.0115
0.1407
57.0363
16.8937
85.0909
25
1.0072
0.5417
0.0193
0.9445
-1.1188
4.2824
-0.1729
-0.1762
0.176
0.4523
0.0805
0.0168
-1.4498
-0.9389
0.0924
0.6464
0.2563
-0.0248
0.3775
-0.0591
0.1422
28.2988
34.3784
143.1757
26
2.863
-0.3503
0.5737
0.8671
0.1332
5.8069
-0.173
-0.358
0.043
0.2077
-0.0369
0.0703
-0.6767
-0.7676
0.2099
0.2731
0.0871
0.0046
0.2336
-0.0343
0.0856
29.956
26.2733
144.6089
27
0.7536
1.3076
0.9214
2.4933
1.131
6.8871
-0.135
-0.1045
0.1344
0.2448
-0.2796
0.0802
-1.5126
-0.7332
0.4146
0.7698
0.1577
-0.1679
0.3881
0.0111
0.2199
30.4162
32.6978
138.1994
28
1.1764
-0.4304
1.1898
0.7916
-0.0871
2.6456
-0.1086
-0.21
0.0921
0.1726
-0.0142
0.0216
-0.3235
-0.5669
0.1227
0.1585
0.032
0.0158
0.171
0.0049
0.1163
25.2504
26.6999
120.2816
29
6.286
-0.0215
0.7429
0.0486
0.6884
10.1598
-0.2165
-0.353
-0.3719
0.0453
-0.0187
0.0264
0.6995
-0.7104
0.2352
0.1891
-0.1576
0.085
0.3816
0.0792
0.188
17.7914
12.0498
126.0312
30
2.2588
-0.0937
0.8338
0.6308
-0.2186
4.431
-0.0113
-0.738
-0.222
0.1166
0.0186
0.1229
0.1682
-1.3584
-0.0073
0.0657
-0.0774
0.0609
0.6124
0.0678
0.1173
12.0384
17.5854
125.6272
31
1.5431
2.8681
-1.8127
7.4405
-2.1834
2.9131
0.6126
-0.3729
-0.0583
0.8533
-0.582
-0.3035
-1.3156
0.6255
-0.0306
1.4895
-0.2521
-0.303
0.4808
-0.0442
0.4279
43.655
51.4706
139.701
32
1.199
0.1341
-0.4052
1.3428
-0.8006
2.2234
-0.2542
-0.1806
0.2867
0.3703
-0.0553
-0.2273
-1.2578
0.2101
0.3096
1.0063
-0.134
-0.254
0.1225
-0.0177
0.3528
44.2612
48.5042
125.853
33
0.0208
-0.0839
-0.063
0.3478
0.3193
4.6398
-0.107
-0.0423
-0.0349
0.2457
0.0882
0.1505
-1.265
0.1124
0.0188
0.9576
-0.0171
-0.1349
0.2246
0.0543
0.4448
43.4506
43.1404
131.3781
34
1.4924
-0.4776
0.6372
0.4602
0.0995
1.8585
-0.1359
-0.0617
0.1654
0.0986
0.0172
-0.0341
-0.402
0.4714
0.1187
0.225
-0.1371
-0.0351
0.2035
0.0275
0.1647
49.5868
26.9871
121.7802
35
1.1147
1.1637
0.2302
3.6524
0.2447
3.2317
-0.3926
0.4934
0.087
-0.3655
0.2419
0.2089
-0.5099
0.6452
0.1507
0.356
-0.3714
-0.0791
0.4377
0.104
0.1833
56.5413
34.3432
109.6416
36
1.196
0.4627
0.3071
2.5229
0.533
2.0443
-0.2445
0.2797
0.2475
-0.1488
0.172
-0.1372
-0.736
1.0025
0.0725
0.3074
-0.3853
-0.0651
0.5154
0.0848
0.1674
62.6617
35.0375
114.2366
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 22
2
X-RAY DIFFRACTION
2
A
23 - 106
3
X-RAY DIFFRACTION
3
A
107 - 133
4
X-RAY DIFFRACTION
4
A
134 - 199
5
X-RAY DIFFRACTION
5
A
200 - 229
6
X-RAY DIFFRACTION
6
A
230 - 307
7
X-RAY DIFFRACTION
7
B
2 - 24
8
X-RAY DIFFRACTION
8
B
25 - 106
9
X-RAY DIFFRACTION
9
B
107 - 142
10
X-RAY DIFFRACTION
10
B
143 - 201
11
X-RAY DIFFRACTION
11
B
202 - 234
12
X-RAY DIFFRACTION
12
B
235 - 307
13
X-RAY DIFFRACTION
13
C
2 - 22
14
X-RAY DIFFRACTION
14
C
23 - 106
15
X-RAY DIFFRACTION
15
C
107 - 137
16
X-RAY DIFFRACTION
16
C
138 - 201
17
X-RAY DIFFRACTION
17
C
202 - 229
18
X-RAY DIFFRACTION
18
C
230 - 307
19
X-RAY DIFFRACTION
19
D
2 - 57
20
X-RAY DIFFRACTION
20
D
58 - 108
21
X-RAY DIFFRACTION
21
D
109 - 140
22
X-RAY DIFFRACTION
22
D
141 - 202
23
X-RAY DIFFRACTION
23
D
203 - 234
24
X-RAY DIFFRACTION
24
D
235 - 307
25
X-RAY DIFFRACTION
25
E
2 - 57
26
X-RAY DIFFRACTION
26
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109 - 137
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138 - 201
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202 - 234
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235 - 306
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31
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2 - 24
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25 - 106
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107 - 136
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137 - 201
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202 - 229
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