Resolution: 2.3→54.46 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.913 / SU B: 24.368 / SU ML: 0.285 / Cross valid method: THROUGHOUT / ESU R: 0.704 / ESU R Free: 0.303 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27789
1102
5.1 %
RANDOM
Rwork
0.23802
-
-
-
obs
0.24015
20537
98.95 %
-
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: 59.902 Å2
Baniso -1
Baniso -2
Baniso -3
1-
6.02 Å2
0 Å2
2.77 Å2
2-
-
-3.1 Å2
0 Å2
3-
-
-
-1.62 Å2
Refinement step
Cycle: LAST / Resolution: 2.3→54.46 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4312
0
58
52
4422
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.02
4485
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.862
1.985
6118
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.475
5
554
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.627
24.878
205
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
18.507
15
760
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.539
15
22
X-RAY DIFFRACTION
r_chiral_restr
0.102
0.2
693
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.021
3345
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
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
LS refinement shell
Resolution: 2.299→2.359 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.337
70
-
Rwork
0.29
1401
-
obs
-
-
92.87 %
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
7.6162
0.9428
1.1916
5.3254
1.8846
3.0701
0.0175
0.3295
-0.2205
-0.7821
0.2454
-0.1203
0.2285
0.3248
-0.2629
0.292
-0.0932
-0.0232
0.1994
-0.0374
0.0248
6.4856
-6.9564
-2.047
2
10.6447
5.5948
7.6276
14.9809
4.9311
16.3264
0.3068
1.0466
-0.1062
-0.1838
0.1204
-0.9071
0.4943
0.8982
-0.4271
0.2895
-0.0578
0.1611
0.3705
-0.0625
0.1546
14.2115
-8.4798
-6.3399
3
4.8189
1.7241
3.338
5.5519
-0.1243
9.6061
0.0448
0.2515
-0.4414
-0.1461
0.3118
-0.0008
0.3829
0.6447
-0.3566
0.2866
-0.0266
-0.0065
0.313
-0.0784
0.1549
6.5157
-16.9781
-7.3172
4
2.1648
1.7798
0.5162
11.6015
5.5836
6.9629
0.2634
0.2237
-0.6985
0.1336
-0.0056
-0.4796
0.8227
0.178
-0.2578
0.2868
0.0432
-0.1015
0.2964
-0.001
0.285
11.3601
-15.6208
10.137
5
0.3971
2.6493
-2.5517
19.4669
-18.765
18.0891
0.3969
-0.212
0.0744
0.288
-0.5169
0.098
-0.2639
0.6931
0.12
0.8857
-0.4015
0.1861
0.5816
0.0179
0.6223
19.7461
10.6659
8.9344
6
3.9077
1.8736
-0.9279
6.5563
-2.0929
0.8368
-0.1543
0.1755
0.5774
-0.4611
0.173
-0.1186
-0.096
0.0378
-0.0187
0.4753
-0.1962
0.0018
0.269
-0.0105
0.1182
10.5368
7.1205
1.9174
7
5.9708
6.7835
-4.4018
15.1377
-7.3252
5.9747
-0.1539
0.1039
0.2405
0.0125
0.257
0.0183
-0.4105
0.1755
-0.1031
0.1324
-0.0616
-0.0226
0.1547
0.006
0.042
4.7542
5.5586
12.4999
8
3.0045
-0.2377
-1.8834
1.9567
0.0993
3.8384
-0.1198
0.0524
-0.0869
-0.2431
0.1246
0.5152
0.1395
-0.1254
-0.0048
0.0495
-0.0354
-0.0701
0.0849
0.0713
0.1836
-12.3522
-4.2488
8.7985
9
8.8037
-0.9359
-4.9794
0.1928
-0.3019
10.642
0.2137
0.5157
0.7816
-0.0281
-0.1012
-0.0967
-0.439
0.0567
-0.1125
0.3306
-0.0651
-0.1022
0.176
0.1056
0.3469
-10.8669
8.2098
3.5871
10
41.6063
-7.2972
-20.5651
7.1359
-2.1079
33.6039
0.8248
0.3567
1.7283
0.0479
-0.3306
0.0126
-1.1393
0.1662
-0.4942
0.108
0.0231
-0.0789
0.0643
-0.0104
0.288
-16.5528
8.9971
14.2794
11
2.9253
0.8238
-0.5768
11.4928
-4.1258
1.5121
0.2942
-0.1057
0.4082
-0.4107
-0.1681
0.2689
0.0812
0.0659
-0.1261
0.4166
0.0125
-0.0016
0.2317
0.0053
0.2991
-29.1859
-9.1001
25.4321
12
2.8962
2.1567
0.1023
4.0115
-2.9721
3.8687
0.4063
-0.3102
0.1298
0.1147
-0.0628
0.3782
0.2762
-0.2423
-0.3435
0.2005
-0.0051
0.1311
0.1423
-0.0011
0.2565
-19.8123
-6.9661
27.2375
13
15.0026
10.0937
-4.9222
8.6165
-2.2306
2.8716
0.9074
-0.9349
-0.2399
1.0098
-0.7723
-0.0836
0.1829
-0.1841
-0.1351
0.4199
-0.144
0.0205
0.4761
0.1377
0.3469
-19.4196
-3.2116
36.3938
14
5.936
-0.4853
0.6285
2.9536
-0.3438
2.6268
0.1132
-0.0347
0.5386
0.4641
-0.047
0.5113
-0.0605
-0.3902
-0.0662
0.1522
-0.0661
0.1339
0.123
-0.0297
0.221
3.2707
8.7801
31.0063
15
33.2933
-19.1455
7.3194
16.1633
2.2149
9.7184
0.05
0.3211
-0.1128
-0.1892
-0.0061
0.1398
-0.0012
0.2407
-0.0439
0.3356
-0.1581
-0.054
0.099
0.0686
0.1199
4.686
-2.2593
24.1716
16
7.7769
-4.5695
0.1925
5.5094
1.3863
3.3468
0.4502
-0.3065
-0.0938
0.5988
-0.1895
0.316
0.3789
-0.2253
-0.2607
0.3112
-0.1156
0.0734
0.1749
0.013
0.1258
2.7959
-6.8064
32.9491
17
2.1174
-0.2093
-0.6353
5.9958
-4.5411
5.4033
0.1756
-0.3782
0.0321
0.4516
-0.3351
-0.7478
0.3754
0.6544
0.1595
0.4665
-0.0115
-0.1748
0.3098
-0.1008
0.3514
22.6017
6.5193
33.1447
18
7.3841
1.0018
-3.797
12.599
-5.0956
9.5145
-0.1243
-0.1673
0.0087
0.5942
-0.1213
-0.4446
0.7048
0.5254
0.2456
0.2511
-0.0072
-0.0167
0.0941
-0.0155
0.0706
18.0868
8.0075
33.788
19
20.0681
10.0925
-16.3003
5.4017
-7.2232
19.3165
0.4849
-0.5797
0.2149
0.4547
-0.2827
-0.1086
-0.0837
0.2778
-0.2022
0.2448
-0.0458
-0.1092
0.2655
-0.1203
0.3597
20.6808
15.9501
39.0211
20
7.0846
-5.3571
5.7566
27.6643
-1.7856
18.6187
0.4053
0.405
0.0443
0.1341
0.0901
-0.237
0.0285
1.2324
-0.4955
0.1252
0.0699
0.032
0.476
0.0727
0.4174
33.7438
19.2159
30.3661
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
5 - 36
2
X-RAY DIFFRACTION
2
A
37 - 49
3
X-RAY DIFFRACTION
3
A
50 - 90
4
X-RAY DIFFRACTION
4
A
91 - 112
5
X-RAY DIFFRACTION
5
A
113 - 120
6
X-RAY DIFFRACTION
6
A
121 - 170
7
X-RAY DIFFRACTION
7
A
171 - 208
8
X-RAY DIFFRACTION
8
A
209 - 271
9
X-RAY DIFFRACTION
9
A
272 - 291
10
X-RAY DIFFRACTION
10
A
292 - 298
11
X-RAY DIFFRACTION
11
A
299 - 323
12
X-RAY DIFFRACTION
12
A
324 - 366
13
X-RAY DIFFRACTION
13
A
367 - 387
14
X-RAY DIFFRACTION
14
A
388 - 450
15
X-RAY DIFFRACTION
15
A
451 - 466
16
X-RAY DIFFRACTION
16
A
467 - 493
17
X-RAY DIFFRACTION
17
A
494 - 519
18
X-RAY DIFFRACTION
18
A
520 - 538
19
X-RAY DIFFRACTION
19
A
539 - 559
20
X-RAY DIFFRACTION
20
A
560 - 571
+
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