Resolution: 2.25→40.82 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.9 / SU B: 10.761 / SU ML: 0.128 / Cross valid method: THROUGHOUT / ESU R: 0.208 / ESU R Free: 0.195 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS, ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25485
1770
5.1 %
RANDOM
Rwork
0.20303
-
-
-
obs
0.20562
33065
99.97 %
-
all
-
34835
-
-
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: 55.853 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.96 Å2
0.48 Å2
0 Å2
2-
-
0.96 Å2
0 Å2
3-
-
-
-1.45 Å2
Refinement step
Cycle: LAST / Resolution: 2.25→40.82 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3525
0
29
128
3682
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.022
3624
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.531
1.962
4907
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.594
5
458
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.302
25.38
158
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
18.224
15
590
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
25.116
15
13
X-RAY DIFFRACTION
r_chiral_restr
0.12
0.2
567
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
2713
X-RAY DIFFRACTION
r_gen_planes_other
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
1.157
2
2297
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.967
3
3697
X-RAY DIFFRACTION
r_scbond_it
3.262
4
1327
X-RAY DIFFRACTION
r_scangle_it
4.252
5
1210
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2.25→2.308 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.34
128
-
Rwork
0.248
2392
-
obs
-
-
99.92 %
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
9.4028
-2.1937
2.1493
4.1628
1.5846
5.1727
0.0606
-0.945
-0.4068
0.4514
-0.0329
0.5246
0.1163
-0.2544
-0.0277
0.2365
0.0243
-0.0012
0.1878
0.011
0.1902
-44.4526
2.4502
-4.6377
2
2.2155
-1.3552
-1.2855
1.6123
-0.6292
3.3104
0.0209
-0.0346
0.2381
0.0934
-0.0566
-0.2514
-0.1999
0.1912
0.0357
0.1808
0.0625
-0.0032
0.1873
-0.0443
0.124
-39.5091
16.9882
-11.5278
3
1.2067
-0.0286
-0.2937
3.1862
-0.6209
4.5106
0.0893
-0.0653
0.1605
0.2378
0.0296
-0.1656
0.071
0.1873
-0.1189
0.1575
0.0752
-0.0139
0.2159
-0.0294
0.1189
-37.4364
12.4353
-9.7183
4
6.3268
2.3062
4.0962
1.1325
2.5856
7.4142
-0.0594
-0.2491
0.2792
0.0338
0.0225
-0.0379
-0.2814
0.4648
0.0369
0.5299
-0.0009
-0.1025
0.3604
-0.0056
0.5199
-26.6642
24.3203
-16.4518
5
1.606
0.5658
-2.9713
9.9496
1.8137
6.3369
0.2192
-0.6061
-0.0944
0.3074
-0.1419
-0.8886
-0.3501
1.1499
-0.0773
0.3326
-0.0238
-0.0478
0.4513
0.0069
0.3878
-23.992
21.0181
-15.4136
6
3.5182
2.6777
-3.8624
7.5317
-3.4256
4.3195
-0.1043
-0.2983
-0.1004
0.0098
-0.0093
-0.7083
0.1687
0.375
0.1136
0.2071
0.068
-0.0595
0.3371
-0.0304
0.245
-28.0334
12.5096
-9.5697
7
0.632
-0.4981
-0.13
2.7809
-1.6784
3.8015
-0.0169
0.0468
0.0234
-0.065
-0.1429
-0.4263
0.0242
0.4084
0.1598
0.1792
0.0852
0.0045
0.1877
-0.0168
0.1169
-35.9116
13.4486
-23.2923
8
3.7753
-0.4259
-1.1034
7.8033
-3.5773
5.3577
-0.069
-0.1646
-0.2479
-0.1657
0.0805
0.0686
0.3607
-0.1763
-0.0115
0.2116
0.1093
-0.0115
0.1274
-0.0306
0.1179
-42.6381
5.4984
-22.3318
9
1.7128
-0.3508
0.9091
0.5602
-0.043
3.0064
-0.0663
0.094
0.1425
0.0437
0.0484
-0.3559
-0.2409
0.0752
0.0179
0.1849
0.0666
0.0104
0.1654
-0.0285
0.2411
-44.3255
19.7556
-18.6269
10
6.0652
1.7275
-0.1694
5.0748
-0.528
4.1583
0.2075
0.1501
0.0097
-0.3853
-0.2577
-0.0667
0.1178
0.0948
0.0502
0.1543
0.106
-0.0077
0.0993
-0.0384
0.0521
-49.2954
18.1092
-23.4638
11
0.7542
1.2352
0.278
5.3986
3.7019
4.8368
0.0094
0.0362
0.1438
-0.526
0.116
-0.1925
-0.5681
0.3788
-0.1255
0.1803
0.0346
-0.0132
0.2029
-0.0178
0.197
-44.5116
31.0452
-10.5459
12
1.4251
-0.3701
-0.064
1.9625
-1.099
1.6235
-0.035
-0.0289
0.0177
-0.0999
-0.0346
0.0847
-0.0502
-0.183
0.0696
0.1473
0.065
-0.0165
0.1806
-0.0052
0.1158
-54.7455
24.6664
-17.3571
13
4.4178
4.2946
4.7973
4.2531
4.6709
5.2443
-0.9926
-0.0645
1.027
-0.8858
-0.0491
0.7986
-1.1758
0.0299
1.0417
0.8684
-0.0232
-0.1155
0.5654
-0.0473
0.923
-41.0211
42.2828
-4.9768
14
8.6052
6.8807
0.0059
6.2608
1.5198
6.0475
0.1681
-0.1041
0.0238
-0.069
-0.0138
-0.3751
-0.3424
0.5728
-0.1543
0.2213
0.0464
0.0513
0.242
0.0001
0.3715
-39.1097
30.6643
-2.9506
15
1.2255
-0.8561
0.23
0.8574
0.5391
2.1961
-0.055
-0.0926
-0.0377
0.0186
0.011
0.0871
0.0561
-0.039
0.044
0.1499
0.0278
-0.0005
0.1828
-0.0203
0.1288
-51.4817
22.1495
-4.2418
16
2.2593
2.3851
5.6674
2.6322
5.9194
14.629
-0.0689
0.0201
0.1508
-0.0701
-0.022
0.1755
-0.1894
-0.0178
0.091
0.1891
0.0181
-0.0002
0.2102
0.0115
0.2329
-61.6152
24.9689
-13.8722
17
4.0365
-0.8143
-0.5949
7.5911
1.6548
1.9761
0.1472
0.4324
0.0566
-0.4811
-0.1491
-0.0818
0.0066
-0.09
0.0019
0.1866
0.0208
-0.0273
0.1989
-0.0038
0.1309
-59.9235
20.3884
-29.2275
18
5.1586
1.1532
-0.5757
4.2123
-0.6473
0.436
0.0817
0.4676
-0.884
0.1965
-0.099
1.0793
0.1524
-0.4751
0.0173
0.4346
-0.201
-0.0597
0.7371
-0.3086
0.6641
-66.2391
12.6501
-24.0769
19
6.0677
-0.0827
-4.4489
7.0508
0.1847
6.7697
0.1491
0.8133
0.6279
-0.8764
0.0508
-0.0263
-0.3371
0.1802
-0.1999
0.2957
0.007
0.0234
0.3316
0.0601
0.2741
-30.1517
41.7797
6.9204
20
3.3559
-0.2156
0.259
0.7464
-1.3948
2.6141
0.1411
0.1741
-0.3242
-0.1076
-0.0511
0.0538
0.2031
0.106
-0.0899
0.102
0.0418
-0.0224
0.2532
-0.0426
0.1331
-35.4499
25.3832
13.0396
21
5.8416
1.9271
1.2984
7.4337
0.7814
4.4906
-0.0936
0.4972
-0.1489
-0.5098
0.0241
0.0505
-0.0797
0.0047
0.0695
0.0628
0.0233
-0.0109
0.251
-0.0242
0.0798
-30.3912
30.3454
7.0356
22
8.6503
-0.7516
-4.7371
0.4183
0.0566
5.278
-0.2666
-0.114
-1.0287
0.0504
0.0397
0.0489
0.7828
0.0289
0.227
0.2133
-0.0114
-0.0553
0.2941
-0.0159
0.2298
-29.5187
21.022
19.8589
23
1.877
0.022
-1.187
1.0928
-0.0614
4.4312
-0.0473
-0.0301
-0.1656
0.0301
-0.0627
-0.1455
0.1175
0.345
0.11
0.0099
0.013
-0.0219
0.274
-0.02
0.1266
-28.1595
27.8648
20.4871
24
5.4669
1.6166
2.1413
3.4075
2.522
3.7999
0.1683
-0.1523
0.1096
0.0077
-0.2076
-0.3193
-0.1978
0.0994
0.0393
0.1691
0.0017
-0.0096
0.2732
0.0117
0.1724
-33.6229
34.8175
18.3681
25
2.2471
-1.4591
-0.9946
7.0877
0.311
4.0489
-0.008
-0.2778
-0.3083
-0.1247
0.0939
-0.0978
0.3356
-0.0646
-0.0859
0.1191
0.0156
-0.0269
0.2984
0.0091
0.1204
-43.8703
26.2466
25.6896
26
5.1453
-0.5253
-0.9367
3.2292
0.7062
0.3914
0.0105
-0.4731
0.1401
0.1815
-0.0472
-0.2262
0.0253
0.1215
0.0367
0.1745
-0.0278
-0.0355
0.2598
-0.0227
0.1441
-41.6486
36.7875
24.1238
27
2.196
3.3722
1.5994
6.3335
2.3888
5.096
0.31
-0.2712
-0.3022
0.0289
-0.4913
-0.1309
0.7334
-0.4112
0.1814
0.2985
-0.0083
-0.075
0.2613
-0.0001
0.2454
-47.2738
20.4365
12.9411
28
1.6057
1.1102
0.4728
8.9327
3.446
2.7825
0.0452
-0.0269
-0.0367
0.1333
-0.1018
0.0255
0.1191
-0.1172
0.0565
0.1333
0.0101
0.004
0.181
0.0134
0.1384
-49.0204
28.9194
13.5216
29
4.1087
1.2152
0.6887
0.7989
-0.749
2.5558
0.0735
-0.0401
-0.1252
-0.0951
-0.0746
0.0425
0.1373
-0.0203
0.0011
0.1484
0.0729
-0.0288
0.2375
-0.0249
0.1875
-54.3308
30.4132
19.8298
30
7.3697
-6.3972
0.6965
6.6866
-0.3108
0.1465
0.4405
0.101
-0.7551
-0.134
-0.2594
0.172
0.1423
-0.0665
-0.1811
0.5109
-0.12
-0.027
0.4472
-0.0397
0.3341
-48.3399
12.1826
4.5225
31
3.9832
2.6396
1.2714
8.8746
1.1461
3.1253
0.0736
0.0554
-0.1881
-0.2753
-0.0813
-0.1083
0.0926
0.0278
0.0077
0.0821
0.035
-0.001
0.1988
-0.0121
0.0948
-43.2499
25.3118
5.1092
32
5.5078
0.9189
3.7931
8.8849
1.3426
4.7576
-0.0077
0.1724
0.2781
-0.1714
-0.0794
-0.0178
-0.467
0.0274
0.0871
0.1289
-0.0088
0.002
0.2466
-0.0131
0.1166
-40.3576
39.3208
7.3272
33
1.5493
-0.9729
-0.0242
0.6141
0.0794
1.6983
0.0178
0.0237
0.0895
-0.0233
-0.0163
-0.0476
-0.1789
0.061
-0.0015
0.1384
0.0067
-0.0058
0.1944
-0.0247
0.1317
-50.1022
32.7608
7.3908
34
1.9582
0.3062
-0.5042
9.0065
4.1433
3.3473
-0.0106
0.0118
-0.1592
-0.1392
-0.0855
0.0794
0.0748
-0.1812
0.0961
0.1344
0.0284
-0.0206
0.2209
-0.0138
0.1452
-56.4464
24.5308
4.0898
35
3.8664
0.252
0.6364
4.2581
1.0851
2.2874
-0.0324
-0.5641
0.0315
0.4595
0.0678
-0.0015
-0.2052
-0.0815
-0.0354
0.1277
0.0386
0.0042
0.2822
-0.0283
0.1004
-53.123
37.2217
28.7626
36
5.467
0.4534
-2.1019
8.8309
0.7201
3.3924
0.0873
-0.4907
0.9953
-0.3024
-0.0491
-0.1806
-0.811
-0.2628
-0.0382
0.3909
0.0503
-0.0311
0.2931
-0.1417
0.2839
-49.8443
47.4772
26.9155
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
69 - 73
2
X-RAY DIFFRACTION
2
A
74 - 89
3
X-RAY DIFFRACTION
3
A
90 - 104
4
X-RAY DIFFRACTION
4
A
105 - 121
5
X-RAY DIFFRACTION
5
A
122 - 127
6
X-RAY DIFFRACTION
6
A
128 - 139
7
X-RAY DIFFRACTION
7
A
140 - 159
8
X-RAY DIFFRACTION
8
A
160 - 173
9
X-RAY DIFFRACTION
9
A
174 - 186
10
X-RAY DIFFRACTION
10
A
187 - 202
11
X-RAY DIFFRACTION
11
A
203 - 214
12
X-RAY DIFFRACTION
12
A
215 - 235
13
X-RAY DIFFRACTION
13
A
236 - 251
14
X-RAY DIFFRACTION
14
A
252 - 260
15
X-RAY DIFFRACTION
15
A
261 - 293
16
X-RAY DIFFRACTION
16
A
294 - 299
17
X-RAY DIFFRACTION
17
A
300 - 311
18
X-RAY DIFFRACTION
18
A
312 - 329
19
X-RAY DIFFRACTION
19
B
69 - 74
20
X-RAY DIFFRACTION
20
B
75 - 88
21
X-RAY DIFFRACTION
21
B
89 - 100
22
X-RAY DIFFRACTION
22
B
101 - 128
23
X-RAY DIFFRACTION
23
B
129 - 168
24
X-RAY DIFFRACTION
24
B
169 - 183
25
X-RAY DIFFRACTION
25
B
184 - 195
26
X-RAY DIFFRACTION
26
B
196 - 202
27
X-RAY DIFFRACTION
27
B
203 - 211
28
X-RAY DIFFRACTION
28
B
212 - 220
29
X-RAY DIFFRACTION
29
B
221 - 237
30
X-RAY DIFFRACTION
30
B
238 - 255
31
X-RAY DIFFRACTION
31
B
256 - 267
32
X-RAY DIFFRACTION
32
B
268 - 275
33
X-RAY DIFFRACTION
33
B
276 - 286
34
X-RAY DIFFRACTION
34
B
287 - 295
35
X-RAY DIFFRACTION
35
B
296 - 310
36
X-RAY DIFFRACTION
36
B
311 - 319
+
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