Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97916 Å / Relative weight: 1
Reflection
Resolution: 2.5→20 Å / Num. obs: 49722
-
Processing
Software
Name
Version
Classification
REFMAC
5.5.0110
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.5→20 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.909 / SU B: 20.91 / SU ML: 0.208 / Cross valid method: THROUGHOUT / ESU R: 0.816 / ESU R Free: 0.289 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23463
2467
5 %
RANDOM
Rwork
0.17553
-
-
-
obs
0.17849
47160
98.3 %
-
all
-
49722
-
-
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: 35.376 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.93 Å2
-0.94 Å2
2.1 Å2
2-
-
-2.01 Å2
0.84 Å2
3-
-
-
-1.64 Å2
Refinement step
Cycle: LAST / Resolution: 2.5→20 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
10332
0
24
583
10939
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.021
10571
X-RAY DIFFRACTION
r_angle_refined_deg
1.252
1.95
14427
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.111
5
1349
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
41.781
24.04
448
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.079
15
1575
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
21.444
15
55
X-RAY DIFFRACTION
r_chiral_restr
0.079
0.2
1670
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.021
8080
X-RAY DIFFRACTION
r_mcbond_it
0.408
1.5
6791
X-RAY DIFFRACTION
r_mcangle_it
0.772
2
10908
X-RAY DIFFRACTION
r_scbond_it
1.115
3
3780
X-RAY DIFFRACTION
r_scangle_it
1.856
4.5
3519
LS refinement shell
Resolution: 2.5→2.564 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.306
179
-
Rwork
0.228
3474
-
obs
-
-
97.94 %
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
2.2499
2.8651
2.6837
5.7847
5.5946
6.3509
0.2129
-0.8087
-0.8019
1.13
-0.1481
-0.7999
0.9551
0.0003
-0.0648
0.5021
0.2031
-0.0158
0.727
0.3666
0.7915
31.425
48.188
58.545
2
1.0406
0.1778
-0.2131
1.7194
-0.1509
2.4002
0.0272
-0.014
0.0226
0.0343
-0.0702
-0.2839
0.001
0.2952
0.043
0.0499
0.0028
0.0083
0.0669
0.0069
0.0557
17.115
67.676
61.736
3
3.9614
-1.329
-1.1939
6.0777
0.4608
0.7686
0.2562
0.44
-0.1111
-0.3404
-0.242
0.0686
0.1762
0.1275
-0.0141
0.291
0.1087
0.0156
0.2948
-0.0737
0.1212
32.484
65.567
63.231
4
6.9852
-1.1366
0.3656
3.9357
-1.1914
10.3372
0.0771
-0.0392
-0.1755
-0.3538
0.0733
0.6305
0.0792
-0.55
-0.1504
0.1135
-0.0903
0.0025
0.3018
-0.0055
0.186
40.595
82.029
53.607
5
3.0516
-0.3136
0.1779
4.1724
-0.7712
3.2197
0.0498
0.0444
0.0892
-0.1264
0.1173
0.3762
-0.1432
-0.2066
-0.167
0.1283
0.0103
0.0501
0.17
-0.0213
0.0865
34.328
70.111
51.81
6
6.1061
0.1491
-3.9746
1.7883
-2.1287
9.164
0.2876
-0.2126
0.7223
0.4779
-0.1462
0.2142
-0.85
0.0665
-0.1414
0.1588
-0.0132
0.0761
0.1132
-0.0354
0.1969
25.786
68.821
45.479
7
0.9803
0.8915
-0.5874
1.4615
-1.1264
1.0022
0.1635
-0.1406
0.2506
0.4936
-0.0908
0.0576
-0.5025
0.0908
-0.0727
0.2826
-0.0328
0.0163
0.1357
-0.0428
0.1647
21.225
63.992
47.031
8
2.024
-0.3134
-0.0298
0.3083
0.4033
1.1493
0.0546
0.0227
0.1428
0.0187
0.0458
-0.1524
-0.1628
0.0689
-0.1004
0.2474
-0.0491
0.0182
0.2023
-0.0694
0.1235
17.096
60.475
46.527
9
5.3984
-13.7832
-4.8966
43.4292
1.2198
22.8018
0.0258
0.1432
-0.4802
-0.1107
0.0805
1.0257
0.2174
-0.8932
-0.1063
0.5332
-0.2031
0.0717
0.367
-0.0718
0.3132
-3.311
75.822
29.553
10
9.8216
-3.8878
4.1894
2.8503
-3.0929
7.2614
-0.2524
-0.8836
0.727
0.6701
0.0137
-0.7159
-0.5868
0.6204
0.2387
0.5596
-0.1735
-0.0123
0.2851
-0.0939
0.419
-2.576
73.809
38.259
11
1.2151
2.1145
0.773
13.6924
-0.3393
19.3145
-0.2726
-0.3558
0.8296
0.3693
0.0458
0.1256
-0.9996
-0.2802
0.2268
0.6034
-0.0788
-0.1013
0.3895
-0.3159
0.8052
-7.392
82.787
36.977
12
1.8277
3.5692
0.6078
8.5651
1.4327
2.1646
0.1276
-0.2453
-0.0177
0.3693
-0.0833
-0.8252
-0.3388
0.7054
-0.0444
0.5879
-0.133
0.0678
0.4355
-0.1455
0.4454
-5.372
75.075
42.067
13
2.2026
0.0138
-0.5652
7.5509
3.5889
4.4807
-0.0394
-0.0503
0.0523
-0.2435
-0.2437
0.4379
-0.1721
-0.2747
0.2832
0.0113
0.0235
-0.0096
0.1196
0.0519
0.0832
33.8026
74.3927
114.6078
14
0.3635
-0.2868
-0.1767
1.8201
0.1053
2.2221
0.037
0.0078
-0.1089
-0.0704
0.0209
0.2362
0.158
-0.2885
-0.0579
0.0495
-0.0135
0.0008
0.0827
0.0108
0.0753
30.311
68.2442
119.9318
15
3.4807
1.7501
-0.1948
3.6937
0.3656
0.2951
0.1837
-0.3587
-0.2813
0.2628
-0.2257
-0.0662
0.1734
-0.138
0.042
0.249
-0.0474
0.0637
0.2117
0.0535
0.1999
39.1154
57.4705
114.6328
16
7.5562
1.1409
-1.9386
5.9995
-0.0857
9.2767
0.1372
0.0602
-0.5479
0.1628
0.0543
-0.5549
0.3489
0.4702
-0.1915
0.2173
0.1506
0.087
0.209
0.1216
0.2511
58.577
59.537
120.415
17
8.5659
2.1457
3.2571
1.2883
1.6685
5.6833
0.0878
0.2509
-1.2699
-0.1321
0.0369
-0.294
0.9727
0.3418
-0.1247
0.3898
0.0906
0.0845
0.1837
0.0443
0.2403
43.0193
50.5667
106.5501
18
4.0078
1.75
-1.4105
2.6557
-2.2113
2.0811
0.0363
-0.3244
0.524
0.1849
-0.0135
-0.0214
-0.3735
0.0281
-0.0228
0.2146
-0.0193
0.022
0.1487
-0.0068
0.1405
47.7206
76.7867
113.1402
19
3.0699
0.0853
-0.0593
2.6557
1.5453
3.7074
0.086
-0.0112
0.1449
-0.0537
-0.0219
-0.2389
-0.1791
0.283
-0.0642
0.0907
-0.0197
0.0283
0.1298
0.0324
0.1186
49.48
70.6368
109.9437
20
1.7559
-1.5344
-0.6133
2.9217
1.479
0.8358
0.2227
0.3634
0.1571
-0.8137
-0.1716
-0.0951
-0.4753
-0.0833
-0.0511
0.2841
0.009
0.016
0.1295
0.0265
0.0997
38.5973
78.1931
107.6413
21
1.8743
-1.0242
-0.036
5.2301
1.05
2.3023
-0.0227
0.1122
0.0181
-0.5586
0.0403
0.063
-0.2982
0.0659
-0.0176
0.134
0.0042
0.0096
0.1773
0.0733
0.0332
33.6383
76.0996
104.1719
22
2.432
-2.4607
-3.8314
11.1851
1.0464
8.139
-0.1848
0.5797
-0.049
-0.6905
0.0668
1.2808
0.425
-1.0498
0.1179
0.6637
0.0607
-0.0305
0.2624
0.1556
0.3794
33.8768
106.3101
109.0359
23
3.8008
1.5316
-0.2629
4.0297
-0.9074
2.5744
-0.0622
-0.1764
0.8712
0.0696
0.0073
0.3901
-0.6552
-0.2362
0.0549
0.6642
0.0681
0.0305
0.275
0.065
0.2745
32.609
102.36
117.185
24
1.7935
-2.8392
1.8436
6.167
-2.0384
5.5267
-0.0121
0.1849
0.207
-0.1885
0.0121
0.1838
-0.2535
-0.228
0
0.6697
0.0399
0.0283
0.2749
0.1411
0.3129
34.2807
98.3392
118.5792
25
3.2345
-6.1896
-1.0974
11.9055
2.2186
0.6046
-0.0106
-0.094
-0.3317
-0.0195
0.0356
0.5791
-0.0078
-0.2024
-0.0251
0.1554
-0.0031
-0.0097
0.2674
0.0674
0.2137
13.322
63.469
103.828
26
0.6826
0.0018
-0.1873
1.2408
0.2504
0.725
0.0254
-0.1524
-0.0367
0.1416
-0.0035
0.0061
-0.0089
-0.0154
-0.0218
0.0814
-0.0046
-0.0123
0.0747
-0.0138
0.1008
13.82
77.727
83.662
27
0.1488
-0.4084
0.2569
3.2347
-1.9038
1.2625
-0.0309
-0.1042
-0.0302
0.4248
-0.0527
-0.1313
-0.1073
0.0373
0.0835
0.2002
-0.0112
-0.0044
0.1503
0.0082
0.1621
4.34
66.143
89.565
28
0.4014
-0.3756
0.6509
2.1121
-3.8848
8.7502
0.0653
0.3096
0.3023
-0.1673
-0.0794
-0.1764
-0.5135
0.398
0.0141
0.4856
-0.043
0.0864
0.3796
0.0827
0.4568
-16.802
78.628
80.628
29
1.6669
-3.6768
2.0214
13.4742
-6.5789
4.9972
0.0538
0.0755
0.1629
0.1741
-0.4397
-0.988
-0.1487
0.5839
0.3859
0.094
-0.0062
0.0069
0.2259
-0.0269
0.3211
-8.937
68.2
91.136
30
1.1859
-0.8218
-0.2553
4.3066
-0.7178
2.0552
-0.0158
0.0732
0.1509
0.0382
-0.1183
-0.3939
-0.1564
0.1647
0.1341
0.057
-0.0483
0.0159
0.1126
-0.0237
0.0754
-1.929
80.109
91.351
31
2.5962
-0.0646
-1.3624
3.9292
-0.1383
1.3107
0
0.3273
0.1161
-0.3782
-0.0158
-0.1542
-0.0311
0.0846
0.0158
0.168
-0.0173
0.0422
0.1632
0.0163
0.1051
-2.623
80.46
96.269
32
1.9859
-1.6406
0.2534
2.7044
-0.7924
0.3845
0.2873
0.5188
-0.1927
-0.4992
-0.2368
0.1172
0.1335
0.0359
-0.0506
0.2185
0.0066
0.0028
0.1975
-0.0634
0.0947
8.627
84.262
97.009
33
2.6706
-0.0846
0.6118
1.1208
0.1797
1.7294
0.1453
0.4359
0.1602
-0.227
-0.1961
0.0233
0.0022
0.0033
0.0508
0.1943
-0.0225
0.0355
0.1507
-0.004
0.0928
13.682
86.259
98.547
34
0.1384
0.0345
-0.1651
0.4431
-0.1207
0.2134
-0.0461
0.271
0.0019
-0.362
0.1066
0.3877
0.1342
-0.3282
-0.0605
0.4646
-0.095
-0.1734
0.538
0.0608
0.4625
14.854
116.444
93.116
35
6.939
-0.3258
3.549
5.8837
2.2647
4.7169
-0.03
0.4032
-0.4168
-0.7345
0.1128
0.6127
0.6284
-0.5891
-0.0828
0.6318
-0.3469
-0.0996
0.5416
0.032
0.171
18.294
105.944
89.252
36
2.499
0.6488
0.9163
1.6709
-0.9195
3.5262
-0.0453
0.4092
0.3514
-0.238
0.1518
0.6011
-0.1821
-0.7344
-0.1065
0.2475
0.0912
-0.0238
0.3801
0.0041
0.2786
16.138
112.84
82.58
37
0.6661
0.2727
-0.3088
1.2844
-0.2166
0.6522
0.0134
0.1634
-0.0694
-0.0882
-0.0127
0.0012
0.0544
-0.038
-0.0007
0.0504
0.0214
-0.0269
0.0938
0.0012
0.0831
22.4853
100.8816
52.1013
38
3.002
-5.1322
-0.7548
10.4289
3.0613
2.2907
0.0269
-0.0087
0.2128
-0.2181
-0.0546
-0.3726
-0.1529
0.0699
0.0277
0.0931
-0.0082
-0.0143
0.1884
0.0282
0.1093
6.4157
95.6893
46.853
39
2.2047
-0.0665
-0.5289
2.506
-0.1649
2.2879
0.0306
-0.2501
0.5072
-0.0155
0.0398
0.2746
-0.4835
-0.1238
-0.0704
0.1072
0.0271
-0.0161
0.1626
0.0087
0.1924
7.447
117.0137
58.0245
40
7.6094
10.8663
2.1744
16.2408
4.1469
3.975
-0.1923
0.0494
0.5327
-0.3829
-0.0745
1.046
-0.4753
-0.6532
0.2667
0.1303
0.076
0.0303
0.2672
0.0422
0.283
-1.0519
109.3744
54.7365
41
1.2788
0.5568
0.2646
2.7387
0.381
2.2123
0.0449
-0.1999
0.3195
0.0698
-0.1799
0.3626
-0.0946
-0.2664
0.135
0.0737
0.0302
0.0434
0.114
-0.0222
0.1314
10.6777
108.9598
62.3351
42
1.964
0.7556
-1.2643
3.9388
0.3458
1.3384
0.0136
-0.3309
0.047
0.3036
-0.0186
0.1414
-0.0122
-0.0089
0.0051
0.1393
0.0335
0.0387
0.2476
-0.015
0.099
9.5522
106.0026
66.5015
43
3.3083
1.5794
-0.0227
1.5554
0.2748
0.238
0.2793
-0.666
-0.199
0.4746
-0.2481
-0.0788
0.1493
-0.0672
-0.0312
0.1849
-0.0461
-0.0109
0.2157
0.0482
0.0953
18.1181
98.7793
66.3872
44
0.4092
-0.4375
0.0056
1.6363
-0.2501
1.7512
-0.0818
-0.3001
-0.0051
0.1271
-0.0123
-0.0683
-0.0289
-0.0047
0.0941
0.1837
0.029
0.0313
0.3066
0.0161
0.0562
22.3662
94.5094
66.7351
45
0.7049
0.0612
0.0551
0.122
0.2429
0.4935
0.0884
-0.3625
-0.7421
0.3291
-0.0044
-0.0711
0.6658
0.0599
-0.084
0.8992
0.0579
-0.1222
0.553
0.2441
0.8328
43.7407
106.9701
85.4059
46
2.611
-0.394
2.1513
0.1286
-0.3202
2.0536
0.062
0.0774
-0.2535
0.0484
0.0458
-0.0845
0.402
0.1818
-0.1077
0.5125
0.0679
-0.031
0.4552
0.0892
0.3711
46.1472
96.5438
76.085
47
1.9138
2.0404
2.8408
3.806
4.4115
6.4204
-0.1594
-0.2686
0.2342
0.241
0.2915
-0.6266
-0.344
0.7586
-0.1321
0.4941
-0.0229
-0.2487
0.7377
-0.1082
0.6307
46.128
108.904
76.643
48
12.5862
-1.8419
6.404
8.122
-4.624
6.1223
-0.2228
-0.6743
0.3258
0.8626
0.3669
-0.2312
-0.0531
0.2855
-0.144
0.448
0.1929
-0.1716
0.7294
-0.1739
0.2853
44.1861
106.6683
72.1042
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
-2 - 2
2
X-RAY DIFFRACTION
2
A
3 - 109
3
X-RAY DIFFRACTION
3
A
110 - 135
4
X-RAY DIFFRACTION
4
A
136 - 164
5
X-RAY DIFFRACTION
5
A
165 - 218
6
X-RAY DIFFRACTION
6
A
219 - 231
7
X-RAY DIFFRACTION
7
A
232 - 261
8
X-RAY DIFFRACTION
8
A
262 - 283
9
X-RAY DIFFRACTION
9
A
284 - 293
10
X-RAY DIFFRACTION
10
A
294 - 318
11
X-RAY DIFFRACTION
11
A
319 - 327
12
X-RAY DIFFRACTION
12
A
328 - 337
13
X-RAY DIFFRACTION
13
B
-1 - 18
14
X-RAY DIFFRACTION
14
B
19 - 109
15
X-RAY DIFFRACTION
15
B
110 - 135
16
X-RAY DIFFRACTION
16
B
136 - 164
17
X-RAY DIFFRACTION
17
B
165 - 181
18
X-RAY DIFFRACTION
18
B
182 - 197
19
X-RAY DIFFRACTION
19
B
198 - 231
20
X-RAY DIFFRACTION
20
B
232 - 256
21
X-RAY DIFFRACTION
21
B
257 - 285
22
X-RAY DIFFRACTION
22
B
286 - 295
23
X-RAY DIFFRACTION
23
B
296 - 331
24
X-RAY DIFFRACTION
24
B
332 - 339
25
X-RAY DIFFRACTION
25
C
-2 - 2
26
X-RAY DIFFRACTION
26
C
3 - 109
27
X-RAY DIFFRACTION
27
C
110 - 134
28
X-RAY DIFFRACTION
28
C
135 - 150
29
X-RAY DIFFRACTION
29
C
151 - 173
30
X-RAY DIFFRACTION
30
C
174 - 203
31
X-RAY DIFFRACTION
31
C
204 - 231
32
X-RAY DIFFRACTION
32
C
232 - 261
33
X-RAY DIFFRACTION
33
C
262 - 284
34
X-RAY DIFFRACTION
34
C
285 - 292
35
X-RAY DIFFRACTION
35
C
293 - 311
36
X-RAY DIFFRACTION
36
C
312 - 339
37
X-RAY DIFFRACTION
37
D
-3 - 109
38
X-RAY DIFFRACTION
38
D
110 - 122
39
X-RAY DIFFRACTION
39
D
123 - 158
40
X-RAY DIFFRACTION
40
D
159 - 170
41
X-RAY DIFFRACTION
41
D
171 - 205
42
X-RAY DIFFRACTION
42
D
206 - 231
43
X-RAY DIFFRACTION
43
D
232 - 262
44
X-RAY DIFFRACTION
44
D
263 - 282
45
X-RAY DIFFRACTION
45
D
283 - 289
46
X-RAY DIFFRACTION
46
D
290 - 303
47
X-RAY DIFFRACTION
47
D
304 - 329
48
X-RAY DIFFRACTION
48
D
330 - 339
+
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