Resolution: 2.45→19.86 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.925 / SU B: 14.647 / SU ML: 0.156 / Cross valid method: THROUGHOUT / σ(F): -6 / ESU R Free: 0.24 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21929
2707
5.1 %
RANDOM
Rwork
0.16281
-
-
-
obs
0.16565
50659
100 %
-
all
-
53369
-
-
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: 30.636 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.81 Å2
0 Å2
0 Å2
2-
-
0.26 Å2
0 Å2
3-
-
-
-1.07 Å2
Refine analyze
Luzzati sigma a obs: 0.306 Å
Refinement step
Cycle: LAST / Resolution: 2.45→19.86 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
8865
0
368
513
9746
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.013
0.022
9576
X-RAY DIFFRACTION
r_angle_refined_deg
1.663
2.004
13012
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.511
5
1118
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.549
23.978
445
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.352
15
1499
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
14.24
15
44
X-RAY DIFFRACTION
r_chiral_restr
0.095
0.2
1382
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
7343
X-RAY DIFFRACTION
r_mcbond_it
0.483
1.5
5537
X-RAY DIFFRACTION
r_mcangle_it
0.957
2
9000
X-RAY DIFFRACTION
r_scbond_it
1.907
3
4039
X-RAY DIFFRACTION
r_scangle_it
3.127
4.5
4000
LS refinement shell
Resolution: 2.45→2.513 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.293
210
-
Rwork
0.225
3619
-
obs
-
37347
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
0.2913
-0.051
0.2958
2.7403
-0.5812
1.8461
-0.0132
-0.0751
-0.0261
0.2399
0.1427
0.0341
-0.2947
-0.5393
-0.1295
0.1025
0.0352
0.0522
0.2682
0.0252
0.2462
1.2587
37.9105
60.2305
2
6.9124
-3.3413
6.4102
11.5213
-3.6254
6.064
0.5237
-0.3755
-1.129
-0.295
0.4809
0.4427
0.6631
-0.4985
-1.0046
0.3969
-0.1653
0.1003
0.4357
0.1154
0.5777
-3.9245
18.8914
63.888
3
5.0169
-2.8468
-2.1625
8.9631
-1.6494
9.9967
-0.2444
-0.0304
-0.1167
-0.0558
-0.0874
0.55
0.3576
-0.4822
0.3318
0.0821
-0.103
0.0096
0.2061
0.0048
0.4136
13.2859
3.3433
66.8844
4
1.3529
-0.3741
-0.3308
0.8612
-0.2403
4.0944
-0.0437
-0.1608
0.129
0.149
0.089
0.0623
-0.225
-0.2135
-0.0453
0.0467
0.0227
0.0213
0.036
-0.0139
0.0787
18.5941
36.3462
67.2177
5
1.3323
-1.2023
0.1718
1.4608
-0.4763
1.222
-0.0854
-0.1408
0.1217
0.1066
0.0464
-0.108
-0.1929
-0.0076
0.039
0.048
-0.007
-0.0168
0.0794
-0.0071
0.067
33.0599
23.1439
66.3626
6
3.2951
0.2219
1.72
1.5221
-0.5858
4.9712
0.0376
0.0605
0.0858
-0.0748
0.0108
-0.1318
-0.0422
0.4379
-0.0484
0.0134
-0.0036
0.0401
0.0694
0.011
0.1417
51.2185
18.9919
55.9593
7
2.0212
-0.2748
-0.2433
1.2909
-0.0917
2.1944
0.0381
-0.2281
0.1494
0.0028
-0.0129
-0.1812
0.0496
0.3853
-0.0252
0.0225
0.0123
0.0058
0.0977
0.0102
0.0921
44.8138
16.0818
58.4174
8
0.536
-0.4302
0.0608
1.6784
-0.6303
2.6071
-0.0429
-0.1737
-0.1932
0.0723
0.1182
0.2104
0.1877
-0.056
-0.0753
0.0415
0.003
0.0368
0.0843
0.0462
0.1023
25.5126
15.4448
66.2926
9
5.8858
1.5642
0.3991
6.7066
2.6372
4.3121
0.0009
-0.3892
0.1502
0.3451
-0.0071
-0.1314
-0.0052
0.5494
0.0062
0.1342
0.0559
-0.0476
0.3003
-0.0038
0.0537
47.1345
16.4818
78.5556
10
1.642
-0.9327
0.9532
1.5984
-0.8354
1.7467
-0.1076
-0.2184
0.0337
0.1497
0.1245
0.0378
-0.0646
-0.0508
-0.0169
0.0833
0.0365
0.0513
0.1225
-0.0131
0.0453
20.2339
29.7789
75.963
11
1.4487
-0.8787
-0.9653
1.1565
1.3325
2.722
-0.1213
-0.2889
-0.14
0.0355
0.0716
0.2076
0.0115
-0.1066
0.0497
0.1215
0.0224
0.0154
0.1094
0.0552
0.123
18.8696
21.8695
71.1426
12
0.9434
-1.5262
-0.2949
4.1073
0.4745
5.9903
-0.1062
-0.1087
-0.3677
0.0746
0.0628
0.2031
0.7448
-0.2989
0.0434
0.1754
-0.0289
0.0287
0.043
0.0746
0.2468
37.6256
3.3713
64.8703
13
4.8362
0.7354
-1.9594
0.6528
-0.2192
3.8311
0.1566
0.066
-0.3241
-0.2392
-0.0873
-0.0975
0.6976
0.2175
-0.0693
0.4398
0.0571
-0.0197
0.079
-0.032
0.2949
33.6724
1.7065
33.4817
14
11.9578
-6.707
3.2352
7.6578
-2.8362
1.8878
0.5317
0.256
-0.587
-0.5938
-0.0363
1.5738
0.6295
-0.4542
-0.4954
0.6245
-0.1952
-0.0851
0.3813
-0.0354
0.6062
14.926
-0.2843
28.5472
15
7.4868
-3.8662
-1.9623
5.3639
0.5854
9.9721
-0.0524
0.3009
-0.4402
-0.1659
-0.1126
0.3235
0.5124
-0.6884
0.165
0.2484
-0.1946
-0.0327
0.1827
-0.064
0.4317
0.9462
18.7312
26.3953
16
2.9367
-2.9609
-0.7987
3.3141
-0.3302
4.1893
0.0304
0.0584
-0.2607
-0.1256
-0.0498
0.2868
0.3724
-0.0132
0.0194
0.0778
0.0231
0.0016
0.0219
0.0041
0.0471
31.8359
18.8339
39.9618
17
1.0143
-0.9849
0.0653
1.6843
-0.1137
2.4084
0.118
0.1653
0.0502
-0.2099
-0.0879
-0.1499
0.1558
0.286
-0.0301
0.0737
0.0252
0.0285
0.0829
0.0223
0.0852
30.3479
27.1332
22.0448
18
1.5355
-0.4816
0.648
5.2101
-0.7508
4.1524
0.0004
0.0891
0.3234
0.2768
-0.0811
-0.3093
-0.3789
0.2875
0.0807
0.0491
-0.0194
0.0053
0.0374
0.0417
0.1275
22.0541
50.971
38.691
19
2.4974
2.0391
0.3608
4.3173
0.5835
2.1401
-0.1772
0.5312
0.1202
-0.4773
0.1819
-0.5344
-0.3838
0.4595
-0.0047
0.2596
-0.1092
0.0935
0.3086
0.07
0.4042
27.8997
49.9731
27.5707
20
1.1604
-0.3211
-0.5182
2.1427
0.5315
3.4447
-0.0044
0.0855
0.0592
-0.0398
-0.0587
0.271
-0.2247
-0.3145
0.0631
0.0168
0.0244
-0.0021
0.0697
0.0448
0.1071
10.075
42.1156
38.4256
21
3.3835
-0.2311
0.6163
2.0268
-0.5468
3.4761
-0.0104
0.0305
-0.1291
-0.0804
0.021
0.2765
0.2303
-0.2372
-0.0106
0.0609
-0.0099
-0.0415
0.0193
-0.0115
0.0818
14.9651
24.4764
33.6285
22
1.4512
-0.5187
-0.4276
7.2583
1.9537
2.3429
0.2305
0.3778
0.2449
-0.563
-0.0395
-0.0997
-0.3807
0.0371
-0.1911
0.1794
0.0692
0.0207
0.2049
0.0906
0.0838
19.5194
46.2458
14.2542
23
1.4396
-0.3917
0.0959
1.5542
-0.7135
2.4203
0.1108
0.2482
-0.1695
-0.3256
-0.0923
0.1101
0.4354
-0.0348
-0.0185
0.2548
0.0682
-0.0202
0.1333
-0.0432
0.0834
26.8198
19.0253
16.6053
24
1.5083
-0.3634
0.241
1.6596
-1.4048
3.4204
0.0597
0.1046
-0.0402
-0.0001
0.1728
0.3029
0.0372
-0.3617
-0.2325
0.0117
-0.0071
0.0051
0.0632
0.0354
0.108
6.6605
38.3237
35.9926
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
33 - 68
2
X-RAY DIFFRACTION
2
A
69 - 86
3
X-RAY DIFFRACTION
3
A
87 - 122
4
X-RAY DIFFRACTION
4
A
123 - 187
5
X-RAY DIFFRACTION
5
A
188 - 235
6
X-RAY DIFFRACTION
6
A
236 - 268
7
X-RAY DIFFRACTION
7
A
269 - 346
8
X-RAY DIFFRACTION
8
A
347 - 400
9
X-RAY DIFFRACTION
9
A
401 - 429
10
X-RAY DIFFRACTION
10
A
430 - 478
11
X-RAY DIFFRACTION
11
A
479 - 553
12
X-RAY DIFFRACTION
12
A
554 - 584
13
X-RAY DIFFRACTION
13
B
33 - 67
14
X-RAY DIFFRACTION
14
B
68 - 87
15
X-RAY DIFFRACTION
15
B
88 - 122
16
X-RAY DIFFRACTION
16
B
123 - 148
17
X-RAY DIFFRACTION
17
B
149 - 227
18
X-RAY DIFFRACTION
18
B
228 - 271
19
X-RAY DIFFRACTION
19
B
272 - 304
20
X-RAY DIFFRACTION
20
B
305 - 356
21
X-RAY DIFFRACTION
21
B
357 - 389
22
X-RAY DIFFRACTION
22
B
390 - 438
23
X-RAY DIFFRACTION
23
B
439 - 534
24
X-RAY DIFFRACTION
24
B
535 - 583
+
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