Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9794 Å / Relative weight: 1
Reflection
Resolution: 3.1→50 Å / Num. obs: 8509 / % possible obs: 97.7 % / Redundancy: 9.2 % / Rmerge(I) obs: 0.149 / Net I/σ(I): 5.8
Reflection shell
Resolution: 3.1→3.21 Å / Redundancy: 9.5 % / Rmerge(I) obs: 0.923 / % possible all: 98.8
-
Processing
Software
Name
Version
Classification
ADSC
Quantum
datacollection
HKL-3000
phasing
REFMAC
5.5.0054
refinement
HKL-3000
datareduction
DENZO
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: SAD / Resolution: 3.25→47.3 Å / Cor.coef. Fo:Fc: 0.925 / Cor.coef. Fo:Fc free: 0.883 / SU B: 59.755 / SU ML: 0.445 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.576 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.294
354
4.7 %
RANDOM
Rwork
0.221
-
-
-
obs
0.225
7566
99.5 %
-
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: 26.9 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.04 Å2
0 Å2
0 Å2
2-
-
0.04 Å2
0 Å2
3-
-
-
-0.09 Å2
Refinement step
Cycle: LAST / Resolution: 3.25→47.3 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2516
0
10
10
2536
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.022
2552
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.471
1.989
3452
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.765
5
335
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.644
23.263
95
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
21.072
15
428
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.368
15
19
X-RAY DIFFRACTION
r_chiral_restr
0.096
0.2
419
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1853
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
0.409
1.5
1678
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
0.788
2
2663
X-RAY DIFFRACTION
r_scbond_it
1.182
3
874
X-RAY DIFFRACTION
r_scangle_it
2.119
4.5
789
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 3.25→3.33 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.295
24
-
Rwork
0.262
508
-
obs
-
-
98.89 %
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
1.8235
1.2936
1.4686
1.3142
0.5011
1.9691
-0.0749
0.0866
0.1892
0.1869
0.0178
0.1931
-0.3739
0.2847
0.0571
0.3941
0.0262
0.0208
0.4225
0.0214
0.3621
-22.0617
17.8608
-9.3857
2
3.8046
3.0349
1.7154
7.0438
-0.1266
2.1575
-0.3068
0.0553
0.5516
0.2358
0.1893
-0.1243
-0.8379
0.5795
0.1175
0.5493
-0.241
0.0774
0.5611
-0.1054
0.4475
-16.9874
25.3351
-9.4128
3
2.9951
0.9996
1.2339
1.0912
2.3752
6.8572
-0.0038
-0.2124
0.4606
0.1025
0.0795
-0.0256
-0.6217
0.6253
-0.0756
0.6799
-0.1154
-0.0593
0.5021
-0.0388
0.4297
-17.3413
24.4193
-2.1043
4
7.0335
0.8187
-0.4757
6.7795
2.3544
4.4434
0.2135
-0.5232
-0.2524
1.0241
0.1934
-1.0093
0.6125
1.4579
-0.4069
0.6212
0.1283
-0.2388
0.7948
-0.0369
0.414
-8.9651
10.7089
3.6257
5
4.7173
-2.6951
0.9443
4.6162
0.1036
0.4062
0.383
1.3712
0.0841
-0.809
-0.7913
0.269
-0.118
0.0481
0.4084
0.5028
0.1121
-0.1082
0.9087
-0.1579
0.5875
-5.9957
3.0754
0.0706
6
3.2099
-0.7594
1.8666
5.5696
1.8228
7.1611
0.3868
-0.082
-0.6
0.8744
0.1206
-0.7063
1.2163
0.8871
-0.5074
0.9358
0.1896
-0.2204
0.6375
0.0891
0.5387
-15.6477
0.9414
0.9496
7
4.3153
-1.5779
-1.4066
2.7074
-2.4656
4.7915
-0.2754
-0.6374
0.0062
0.3939
0.2269
-0.1045
0.046
0.2977
0.0485
0.8319
0.0658
-0.134
0.5543
0.0274
0.3409
-20.6037
11.0375
5.438
8
0.4592
0.2293
1.0269
4.4949
0.2609
4.5643
-0.0325
-0.4512
0.306
1.0084
-0.047
0.2719
-0.6019
-0.2705
0.0795
0.8267
-0.0633
0.0748
0.8741
-0.2888
0.6205
-22.4089
24.1953
8.1429
9
3.6167
0.1242
0.4324
0.3001
1.4434
7.1189
0.129
-0.1501
0.1307
0.0472
-0.0104
-0.018
-0.0358
0.3842
-0.1186
0.4832
-0.0192
0.0336
0.4022
0.0683
0.3282
-22.6652
15.4558
-3.7989
10
4.9395
-4.2798
2.2204
6.5832
1.2459
5.5983
-0.0934
-0.2879
-0.5761
1.075
0.0081
0.2937
0.8674
-0.3687
0.0853
0.5831
-0.0271
0.0335
0.4254
0.0811
0.4299
-28.2874
11.2243
0.0917
11
1.1739
0.8726
1.4716
3.2694
0.9607
4.8587
0.1405
-0.1182
0.3207
0.2915
-0.0933
0.4181
-0.6491
-0.4489
-0.0472
0.3532
0.0384
0.0482
0.3886
0.0409
0.3109
-27.3677
17.0014
-7.217
12
7.4343
1.4681
2.3884
8.461
1.7521
8.5381
-0.3351
0.7316
0.0505
-0.4201
0.6637
-0.4826
-0.6602
1.4847
-0.3286
0.3354
-0.1437
0.0716
0.8181
-0.0385
0.3938
-12.6116
14.2603
-23.9447
13
9.5451
5.5548
3.4759
4.2708
2.5504
2.7049
-0.1127
0.4081
-0.1003
0.1738
0.6746
-0.9806
-0.5844
1.6751
-0.5619
0.6547
-0.4704
-0.0393
1.7605
-0.3427
0.9092
-3.306
15.9735
-18.839
14
9.6853
3.6092
2.7695
6.6445
2.9465
4.2127
-0.0389
0.7789
-0.8068
-0.0337
0.7275
-1.8135
0.2193
2.3467
-0.6886
0.506
0.1401
0.0197
1.5287
-0.192
0.8213
-7.0171
5.4854
-21.4401
15
13.6779
4.0967
-3.3378
11.915
-2.4697
13.4347
0.1791
0.2414
-1.3595
0.5029
0.4679
-0.7941
0.964
1.6262
-0.647
0.5589
0.1869
-0.0644
0.7797
-0.1011
0.6445
-13.7322
2.7224
-16.147
16
7.7681
-1.0785
1.3257
6.4468
0.7592
7.2318
0.0535
-0.1397
-0.5709
0.549
0.1133
-0.1224
0.723
0.4535
-0.1668
0.464
0.0401
0.0071
0.4771
0.0442
0.4248
-23.6431
6.522
-12.1595
17
4.2261
3.203
0.2967
8.7311
-0.4584
5.3253
-0.041
-0.0459
0.7574
0.1868
-0.0719
0.5758
-0.8694
-0.2116
0.1128
0.4606
0.0577
-0.0116
0.4477
0.0759
0.4929
-29.4126
18.9799
-14.352
18
2.1389
0.5157
1.628
1.2444
0.9251
8.3438
-0.6815
0.8336
1.1284
-0.912
0.6709
-0.1483
-2.104
1.749
0.0106
1.1272
-0.4728
-0.0005
0.9669
0.1529
0.8231
-17.3634
25.6028
-22.6425
19
6.761
0.5531
-1.369
2.55
1.5498
6.2574
-0.4399
0.6489
0.8764
-0.8064
0.3109
0.204
-1.5688
0.681
0.129
0.8619
-0.1944
-0.0758
0.4678
0.175
0.5942
-21.1937
30.0926
-19.5578
20
2.8078
1.3191
0.5556
4.4516
1.7493
4.9615
-0.2154
-0.3685
1.0199
0.0901
-0.2071
1.021
-1.4282
-0.4233
0.4225
0.8368
0.0975
-0.0427
0.4579
0.0088
0.8036
-29.353
30.0805
-10.6172
21
1.6035
-0.6668
-4.0412
0.3977
1.5209
15.1259
0.1151
0.2372
-0.0109
-0.2429
-0.0758
0.0752
-0.7167
0.6334
-0.0393
0.4277
-0.1341
-0.0606
0.6025
0.0652
0.2705
-28.9633
8.788
-35.1214
22
4.6499
0.2091
2.9273
1.6412
1.6037
7.673
-0.2417
0.4546
0.4136
-0.2988
-0.1343
0.7066
-0.3361
-0.8249
0.376
0.2973
0.0308
-0.0366
0.5455
0.0619
0.5079
-38.578
11.3855
-23.3418
23
4.7046
1.6474
0.1648
4.3865
2.0413
6.323
-0.3928
0.5257
0.5785
-0.6527
0.0869
0.7004
-1.0142
-0.6102
0.3059
0.5273
0.0206
-0.2487
0.7001
0.1714
0.4755
-39.5749
15.477
-35.6434
24
3.4265
-0.0559
1.4144
4.0969
3.9133
4.3703
-0.1424
0.4017
-0.0202
-0.222
-0.2799
0.3426
-0.3097
-0.2442
0.4223
0.2686
-0.1036
-0.1419
0.6932
0.04
0.3115
-38.5015
5.1149
-35.4622
25
6.3009
-0.9328
2.7191
6.1144
-2.7206
4.8455
-0.0728
0.5905
-0.2687
0.0165
-0.0819
0.6761
0.6036
-1.0693
0.1547
0.4833
-0.2413
-0.0264
0.7952
-0.1225
0.5788
-42.6679
-4.8236
-31.104
26
1.0499
0.9815
-1.2445
0.9956
-0.8867
4.2131
-0.6354
0.5861
-0.0905
-0.6459
0.7589
-0.2795
0.5405
0.435
-0.1235
0.6628
-0.4011
0.0425
0.8789
-0.1889
0.657
-46.0383
-13.086
-27.2513
27
5.1761
-0.2089
-0.4333
1.0061
2.263
7.4105
0.2046
-0.0209
-0.42
0.5897
-0.2358
0.435
1.3325
-1.0688
0.0312
0.7577
-0.273
0.0703
0.6363
0.0055
0.7305
-40.865
-8.6699
-20.9563
28
5.2236
1.1126
1.8003
5.0505
0.7743
3.8431
0.1179
0.238
-0.8654
0.4235
0.0941
-0.176
1.2995
0.001
-0.2119
0.6656
-0.0745
-0.02
0.4393
-0.0945
0.5563
-32.1524
-10.3211
-25.6551
29
3.9451
1.7702
0.5971
3.909
-0.0025
8.6309
-0.1534
1.1692
-0.382
-0.6531
0.2443
0.2452
0.6876
-0.1929
-0.091
0.4505
-0.1251
-0.0283
0.6662
-0.1393
0.3913
-33.7882
-4.5011
-36.7482
30
2.5657
1.9031
1.7831
3.7914
-0.6994
4.5897
-0.273
0.8802
0.027
-0.7037
0.2724
0.2524
0.2344
0.0937
0.0006
0.4376
-0.022
-0.0327
0.8214
-0.0106
0.3903
-31.6304
3.4831
-35.3243
31
3.5536
-0.138
-1.9146
4.2152
3.3308
9.691
-0.1735
0.829
-0.7959
-0.1119
0.4165
-0.2066
0.7291
0.4401
-0.243
0.3996
0.0018
0.0053
0.6294
-0.1091
0.4109
-25.1359
-1.4593
-31.0438
32
2.0283
2.3459
0.6877
4.5038
-1.5364
4.7386
-0.3225
0.818
-0.0257
-0.6169
0.4809
-0.2857
-0.4686
0.6426
-0.1585
0.4816
-0.018
0.1331
0.8155
0.0309
0.4336
-24.8108
6.6837
-33.7641
33
4.2826
0.2643
1.2607
3.0498
1.2843
5.1596
-0.1671
-0.1636
0.4271
0.0868
-0.1601
0.7274
-0.3826
-0.8257
0.3272
0.3491
0.0926
0.0242
0.5094
0.0334
0.551
-37.7536
15.7511
-15.1999
34
3.6312
-4.0306
3.3624
6.6354
-1.0331
7.3054
-0.1291
-0.2303
0.3657
-0.24
-0.438
0.4486
-0.4302
-1.2784
0.5671
0.3615
0.0773
0.0132
0.8183
-0.043
1.0689
-46.7373
14.4937
-14.5236
35
1.2169
1.0744
0.7682
1.0046
1.0435
6.6554
0.2429
-0.5424
0.4901
0.3783
-0.5978
0.5763
0.5688
-1.8226
0.3549
0.464
-0.1424
0.295
0.8659
-0.0498
0.8005
-45.702
6.2719
-8.5269
36
14.3805
3.7835
-5.2037
15.2214
-2.4275
11.9804
0.1805
-0.53
0.1883
0.6084
-0.1958
0.5835
0.6255
-0.8076
0.0153
0.4605
-0.1103
0.1302
0.58
0.0063
0.5008
-39.7664
3.3082
-10.7921
37
3.5465
-4.3692
0.6662
6.5039
0.3562
1.3993
0.0821
0.0523
-0.6936
0.4561
-0.1558
0.9023
0.3834
-0.3995
0.0737
0.4761
-0.1035
0.0399
0.6133
0.0449
0.4689
-34.0528
0.469
-15.3212
38
6.05
0.5714
0.4432
3.2556
1.1036
5.8534
-0.2427
0.3819
0.286
-0.1388
0.2165
0.2187
-0.3832
-0.0272
0.0262
0.3166
-0.0173
-0.0111
0.4212
0.0797
0.3281
-28.5432
12.8589
-22.3366
39
3.9284
0.1179
-0.7856
2.8198
1.2595
5.3092
-0.568
0.6312
0.8965
-0.8007
0.0024
0.7407
-1.3221
-0.5108
0.5656
0.912
0.1411
-0.2552
0.7315
0.2089
0.8729
-37.447
24.6058
-27.7978
40
8.0609
0.7535
-8.1181
1.2248
0.8114
10.3316
0.0297
0.887
0.5021
-0.9105
0.6284
0.1237
-1.4638
0.2312
-0.6581
1.0003
-0.292
-0.0333
1.0163
0.2057
0.5444
-27.344
19.655
-35.1548
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
9 - 20
2
X-RAY DIFFRACTION
2
A
21 - 29
3
X-RAY DIFFRACTION
3
A
30 - 39
4
X-RAY DIFFRACTION
4
A
40 - 48
5
X-RAY DIFFRACTION
5
A
49 - 56
6
X-RAY DIFFRACTION
6
A
57 - 70
7
X-RAY DIFFRACTION
7
A
71 - 78
8
X-RAY DIFFRACTION
8
A
79 - 86
9
X-RAY DIFFRACTION
9
A
87 - 97
10
X-RAY DIFFRACTION
10
A
98 - 103
11
X-RAY DIFFRACTION
11
A
104 - 119
12
X-RAY DIFFRACTION
12
A
120 - 125
13
X-RAY DIFFRACTION
13
A
126 - 130
14
X-RAY DIFFRACTION
14
A
135 - 142
15
X-RAY DIFFRACTION
15
A
143 - 147
16
X-RAY DIFFRACTION
16
A
148 - 158
17
X-RAY DIFFRACTION
17
A
159 - 165
18
X-RAY DIFFRACTION
18
A
166 - 170
19
X-RAY DIFFRACTION
19
A
171 - 176
20
X-RAY DIFFRACTION
20
A
177 - 185
21
X-RAY DIFFRACTION
21
B
9 - 13
22
X-RAY DIFFRACTION
22
B
14 - 23
23
X-RAY DIFFRACTION
23
B
24 - 31
24
X-RAY DIFFRACTION
24
B
32 - 39
25
X-RAY DIFFRACTION
25
B
40 - 45
26
X-RAY DIFFRACTION
26
B
46 - 52
27
X-RAY DIFFRACTION
27
B
53 - 64
28
X-RAY DIFFRACTION
28
B
65 - 72
29
X-RAY DIFFRACTION
29
B
73 - 81
30
X-RAY DIFFRACTION
30
B
82 - 97
31
X-RAY DIFFRACTION
31
B
98 - 104
32
X-RAY DIFFRACTION
32
B
105 - 114
33
X-RAY DIFFRACTION
33
B
115 - 122
34
X-RAY DIFFRACTION
34
B
123 - 128
35
X-RAY DIFFRACTION
35
B
137 - 142
36
X-RAY DIFFRACTION
36
B
143 - 146
37
X-RAY DIFFRACTION
37
B
147 - 152
38
X-RAY DIFFRACTION
38
B
153 - 167
39
X-RAY DIFFRACTION
39
B
168 - 178
40
X-RAY DIFFRACTION
40
B
179 - 185
+
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