Method to determine structure: SAD / Resolution: 3.25→34.81 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.91 / SU B: 54.781 / SU ML: 0.419 / Cross valid method: THROUGHOUT / σ(F): 1.5 / ESU R Free: 0.496 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.28172
2055
5 %
RANDOM
Rwork
0.21284
-
-
-
all
0.2186
41133
-
-
obs
0.21622
39037
99.9 %
-
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: 140.717 Å2
Baniso -1
Baniso -2
Baniso -3
1-
4.5 Å2
-0 Å2
-0 Å2
2-
-
4.5 Å2
0 Å2
3-
-
-
-8.99 Å2
Refinement step
Cycle: LAST / Resolution: 3.25→34.81 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
10780
0
249
0
11029
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.022
11325
X-RAY DIFFRACTION
r_angle_refined_deg
1.369
2.012
15489
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.483
5
1401
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.319
22.352
455
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
21.369
15
1739
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.863
15
112
X-RAY DIFFRACTION
r_chiral_restr
0.09
0.2
1814
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.022
8495
X-RAY DIFFRACTION
r_mcbond_it
8.832
1.5
7039
X-RAY DIFFRACTION
r_mcangle_it
13.262
2
11361
X-RAY DIFFRACTION
r_scbond_it
17.934
3
4286
X-RAY DIFFRACTION
r_scangle_it
24.426
4.5
4127
X-RAY DIFFRACTION
r_rigid_bond_restr
8.107
1
11325
LS refinement shell
Resolution: 3.25→3.334 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.359
157
-
Rwork
0.261
2808
-
obs
-
-
100 %
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
0.0496
-0.0134
-0.092
0.0437
0.0517
0.2162
-0.0407
0.0437
0.0137
0.0286
-0.0204
0.023
0.0761
-0.0803
0.0611
0.2258
-0.0361
0.0082
0.2541
-0.0001
0.1992
-14.3367
55.5655
91.201
2
6.3167
2.7713
2.4441
1.5745
0.9253
1.019
0.8612
-0.5384
-0.7134
0.3299
-0.4642
-0.2135
0.4571
-0.1625
-0.397
0.5137
-0.0813
-0.1135
0.185
0.0751
0.1594
-3.5255
29.9005
62.487
3
0.5025
-0.3517
0.3504
0.3267
-0.4782
0.9292
0.0071
0.2376
-0.0972
-0.063
-0.0766
0.0252
0.1257
-0.0927
0.0696
0.2633
-0.0116
0.0057
0.3186
-0.0263
0.1477
1.78
45.8657
46.7918
4
2.0174
-0.9639
-0.5352
0.8246
0.018
0.3251
0.2169
0.3351
0.2572
-0.2539
-0.1126
-0.0586
0.009
-0.0368
-0.1043
0.2848
-0.0277
0.0141
0.3166
0.067
0.1316
1.7595
60.8071
37.0325
5
0.0943
0.7991
-0.4318
6.8644
-3.7094
2.0064
-0.0377
0.0105
0.0214
-0.1492
0.0948
0.0801
0.0796
-0.0835
-0.0571
0.1477
0.0104
-0.0319
0.3497
-0.0014
0.1422
-9.967
52.7757
44.0763
6
0.0064
-0.0014
0.0097
0.002
-0.0077
0.4193
-0.015
0.014
0.0274
-0.0058
0.0128
-0.0139
0.0809
-0.0083
0.0021
0.2435
-0.0224
0.0058
0.2529
0.0034
0.1758
-0.7634
46.8864
63.4763
7
0.6377
1.199
1.9302
2.3659
3.7364
5.9619
-0.1393
-0.065
-0.0289
-0.6776
0.2267
-0.0819
-0.9815
0.0169
-0.0873
0.5594
-0.3048
0.1164
0.6028
-0.0583
0.5222
-18.5751
49.2859
51.0612
8
0.021
-0.0276
-0.0591
0.0431
0.0926
0.2739
0.0411
0.05
-0.0054
-0.03
-0.0554
-0.0249
0.008
-0.1041
0.0143
0.2527
-0.0154
-0.0108
0.289
-0.0038
0.2051
-8.6653
48.4621
60.44
9
3.5472
0.338
0.2417
0.3388
0.2928
0.325
0.2083
-0.0579
-0.2186
-0.0903
-0.19
-0.0286
-0.004
-0.1145
-0.0183
0.2214
0.0151
-0.0236
0.2819
0.013
0.1778
-9.005
62.4767
64.0166
10
0.1785
0.0118
-0.1341
0.0026
-0.0053
0.1126
-0.0134
0.0428
0.0359
0.0164
-0.004
0.0104
0.0301
-0.0455
0.0174
0.2392
-0.0124
-0.0021
0.2452
0.0179
0.211
-9.2301
64.2299
84.4178
11
0.5286
-0.3068
0.0932
0.5416
-0.0436
0.0517
0.0035
0.1056
-0.0677
-0.0509
-0.0348
0.028
0.0378
0.0548
0.0313
0.2194
-0.012
-0.0175
0.2434
0.0213
0.1796
-4.0272
65.8357
72.2407
12
2.5189
2.9561
-2.4619
3.4709
-2.8896
2.4095
-0.1638
0.2215
0.3121
-0.3057
0.3691
0.3487
0.2409
-0.185
-0.2053
0.2752
-0.1301
-0.0776
0.8162
-0.2086
0.3835
2.0589
71.1144
55.9841
13
0.1231
-0.0345
-0.3751
0.1659
0.2042
1.2644
-0.0196
-0.0128
0.0342
-0.016
0.061
-0.0496
-0.0058
0.0624
-0.0414
0.2075
-0.0257
0.0076
0.2494
0.0214
0.2248
6.21
76.4768
81.9554
14
0.3918
0.0877
0.532
1.2848
-0.4512
0.9814
0.01
0.0997
-0.013
-0.1267
-0.0338
-0.1303
0.0743
0.1534
0.0238
0.2349
0.0239
0.0524
0.28
0.0312
0.1543
30.6363
42.9909
52.9611
15
0.2531
-0.0662
0.0172
0.0472
-0.0232
0.0444
-0.0614
0.0663
0.0016
0.0339
-0.0039
-0.0654
0.0706
-0.0304
0.0653
0.283
-0.0187
0.0353
0.2554
0.0079
0.1656
13.4732
44.596
61.5416
16
0.2721
-0.0528
-0.0897
0.0878
0.1807
0.3894
0.0275
-0.0221
0.0243
-0.011
0.029
-0.0322
-0.0613
0.1089
-0.0564
0.2051
-0.0244
0.0135
0.2447
0.0174
0.2169
17.0971
72.8711
73.6017
17
1.8372
1.4614
0.2689
1.169
0.2083
0.0548
-0.0944
0.1897
0.0984
-0.0615
0.0847
0.0344
0.0311
0.1128
0.0098
0.4116
0.1665
0.0301
0.5093
0.1978
0.3303
21.1169
61.1816
49.618
18
2.8727
-0.1454
-1.5798
0.0214
-0.1178
5.1526
0.1315
0.2494
0.0803
0.0004
-0.0114
0.0109
0.4921
-0.2656
-0.1201
0.3266
-0.0099
0.0126
0.1493
-0.0186
0.1849
-20.1939
83.441
148.132
19
0.8838
0.8402
-0.7344
1.0504
-0.8553
0.744
0.3093
-0.0046
0.5159
0.284
0.0153
0.3555
-0.2237
0.1065
-0.3245
0.2797
-0.0098
0.1455
0.3556
0.0265
0.3798
-17.1197
95.3627
143.5911
20
1.4154
1.1908
-1.3419
1.0034
-1.1221
1.6705
0.2277
-0.0474
0.0785
0.1828
-0.049
0.0649
-0.2155
0.1958
-0.1787
0.2101
-0.0043
0.0545
0.2494
0.0005
0.1458
-10.8091
92.3777
141.0855
21
0.0159
0.0226
-0.0102
0.0331
-0.0121
0.0113
0.0315
0.0092
0.0606
0.0542
0.0126
0.081
0.0103
-0.019
-0.044
0.2397
0.0113
0.0364
0.2644
-0.0025
0.2623
-30.561
82.7773
156.2263
22
0.4528
0.0279
-0.4095
0.3687
-0.0916
0.391
-0.0507
0.0075
-0.0237
0.0175
0.0498
-0.0076
0.0511
0.0187
0.0008
0.2405
0.0023
0.0347
0.2608
0.0172
0.176
-31.5862
70.1956
156.905
23
4.2733
1.8369
-0.5335
0.8727
0.2302
2.6121
0.0546
0.2394
0.0151
0.0171
0.0754
-0.0145
-0.0334
-0.223
-0.13
0.2259
0.0056
0.0584
0.2123
0.0229
0.1336
-41.7171
71.9783
162.9991
24
0.1911
0.2174
0.2163
0.2554
0.2552
0.2892
-0.0285
0.0047
0.0356
-0.0112
-0.0123
0.0638
-0.0589
-0.1116
0.0408
0.1591
0.0704
0.0717
0.336
0.0609
0.1584
-37.2848
78.7993
138.245
25
0.2824
0.2122
0.0568
0.2837
0.1954
0.2269
-0.0075
0.0068
-0.0254
-0.0007
0.0108
-0.0127
-0.0576
-0.0426
-0.0034
0.2307
0.0016
-0.0054
0.232
0.0224
0.205
-15.6134
86.2068
117.036
26
0.2867
0.1209
-0.1875
0.0701
0.0601
1.1478
-0.0007
0.0263
0.0086
0.0327
0.0102
0.008
0.1989
-0.0331
-0.0094
0.2501
-0.0097
0.0189
0.2535
0.01
0.171
-29.2638
61.4014
138.1026
27
0.02
-0.5712
-0.2794
17.9745
8.6805
4.2039
0.063
0.0501
-0.0246
0.1897
-0.5032
0.8376
0.097
-0.3598
0.4402
0.8354
0.0741
-0.0211
0.8043
0.046
0.0472
-16.7044
46.6443
133.6319
28
22.2408
-10.5104
3.5739
6.437
-6.0746
13.6583
-0.0712
0.015
0.8539
-0.3675
-0.3115
-0.475
1.2302
1.0075
0.3827
0.435
0.0745
0.079
0.2905
-0.0556
0.0707
-7.9206
55.8576
142.7786
29
1.796
0.5452
-1.4952
0.2162
-0.7204
2.8577
-0.2605
-0.0696
-0.0035
-0.1169
-0.0087
-0.0667
0.3641
0.1756
0.2692
0.2573
0.0408
0.0333
0.2263
0.003
0.1922
-7.1843
67.7545
117.2285
30
0.4867
0.6992
-0.4172
2.3294
0.2846
0.9587
0.1055
-0.0996
-0.0299
0.4182
-0.1303
-0.1188
0.0922
0.0906
0.0247
0.2761
0.0027
-0.0262
0.2394
0.0385
0.1973
-2.0655
57.8548
114.3845
31
4.6285
-2.0081
-1.4773
1.7123
-1.4547
5.7767
0.4323
0.3055
0.2152
-0.279
-0.2681
-0.0939
-0.0369
0.1094
-0.1642
0.2369
0.1
0.0756
0.3023
0.0552
0.127
-7.7343
56.81
132.4613
32
1.0622
-0.7036
0.4182
0.6954
0.2409
1.5713
-0.0145
0.0524
0.0542
0.0014
-0.047
-0.0754
0.1658
-0.02
0.0615
0.2276
0.0006
0.0288
0.2409
-0.0008
0.1565
-19.99
64.0514
136.5169
33
1.3896
0.939
-0.3122
2.2123
0.8629
0.8021
-0.1004
0.0026
0.0243
0.2139
-0.1096
0.3243
0.2321
-0.0874
0.21
0.2431
-0.077
0.084
0.2902
0.027
0.136
-29.4071
56.8181
112.9216
34
1.2661
-1.525
1.886
2.7002
-0.9464
4.8551
-0.0548
-0.0672
0.0153
0.1005
-0.0351
-0.0063
-0.0133
-0.2794
0.0899
0.2032
-0.0549
0.0383
0.2707
0.0253
0.1936
-24.4104
58.7553
107.4341
35
0.1113
0.1395
-0.3073
0.2528
-0.5505
1.2149
-0.0897
-0.0439
-0.0483
-0.0596
0.0245
-0.0231
0.1866
-0.1066
0.0652
0.2916
-0.0548
0.0506
0.2376
-0.0059
0.1843
-16.0192
42.3506
93.4981
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
13 - 125
2
X-RAY DIFFRACTION
2
A
126 - 136
3
X-RAY DIFFRACTION
3
A
137 - 181
4
X-RAY DIFFRACTION
4
A
182 - 221
5
X-RAY DIFFRACTION
5
A
222 - 239
6
X-RAY DIFFRACTION
6
A
240 - 325
7
X-RAY DIFFRACTION
7
A
326 - 339
8
X-RAY DIFFRACTION
8
A
340 - 370
9
X-RAY DIFFRACTION
9
A
371 - 399
10
X-RAY DIFFRACTION
10
A
400 - 468
11
X-RAY DIFFRACTION
11
A
469 - 499
12
X-RAY DIFFRACTION
12
A
500 - 513
13
X-RAY DIFFRACTION
13
A
514 - 579
14
X-RAY DIFFRACTION
14
A
580 - 678
15
X-RAY DIFFRACTION
15
A
679 - 707
16
X-RAY DIFFRACTION
16
A
708 - 746
17
X-RAY DIFFRACTION
17
A
747 - 759
18
X-RAY DIFFRACTION
18
B
54 - 70
19
X-RAY DIFFRACTION
19
B
71 - 148
20
X-RAY DIFFRACTION
20
B
149 - 187
21
X-RAY DIFFRACTION
21
B
188 - 208
22
X-RAY DIFFRACTION
22
B
209 - 255
23
X-RAY DIFFRACTION
23
B
256 - 292
24
X-RAY DIFFRACTION
24
B
293 - 315
25
X-RAY DIFFRACTION
25
B
316 - 449
26
X-RAY DIFFRACTION
26
B
450 - 511
27
X-RAY DIFFRACTION
27
B
512 - 520
28
X-RAY DIFFRACTION
28
B
521 - 531
29
X-RAY DIFFRACTION
29
B
544 - 569
30
X-RAY DIFFRACTION
30
B
570 - 595
31
X-RAY DIFFRACTION
31
B
596 - 610
32
X-RAY DIFFRACTION
32
B
611 - 666
33
X-RAY DIFFRACTION
33
B
667 - 679
34
X-RAY DIFFRACTION
34
B
680 - 693
35
X-RAY DIFFRACTION
35
B
694 - 720
+
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