Resolution: 1.88→67.89 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.946 / SU B: 5.388 / SU ML: 0.072 / Cross valid method: THROUGHOUT / ESU R: 0.026 / ESU R Free: 0.024 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18578
3584
5.2 %
RANDOM
Rwork
0.15976
-
-
-
all
0.16113
65978
-
-
obs
0.16113
65978
99.83 %
-
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: 24.638 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-7.59 Å2
0 Å2
0 Å2
2-
-
-7.59 Å2
0 Å2
3-
-
-
15.19 Å2
Refine analyze
Free
Obs
Luzzati coordinate error
0.024 Å
0.026 Å
Luzzati sigma a
-
0.072 Å
Refinement step
Cycle: LAST / Resolution: 1.88→67.89 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5476
533
14
584
6607
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.022
6218
X-RAY DIFFRACTION
r_angle_refined_deg
0.919
2.054
8517
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.536
5
679
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
29.863
23.491
275
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.929
15
958
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.465
15
42
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.021
4593
LS refinement shell
Resolution: 1.879→1.928 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.353
243
-
Rwork
0.249
4805
-
obs
-
-
98.65 %
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
2.3713
1.3179
1.3319
4.4758
0.7379
10.5555
0.2306
0.1331
0.0393
-0.6716
0.0404
-0.1121
0.3846
0.5155
-0.271
0.2737
0.0658
-0.0196
0.1326
-0.0109
0.3895
-23.829
-36.264
-10.673
2
2.074
-0.0098
0.8875
2.0152
0.0372
1.6153
0.0073
0.0301
-0.0614
0.0062
0.0362
-0.0609
-0.0658
0.1801
-0.0435
0.0637
0.0262
0.0194
0.041
0.0143
0.1406
-19.563
-20.726
4.285
3
2.6025
-1.713
0.9085
8.1018
-3.4366
2.6211
0.0339
0.1165
-0.0931
-0.0519
0.0727
0.555
-0.0551
-0.2318
-0.1066
0.0464
0.0146
-0.0167
0.0734
-0.0105
0.126
-0.5
-31.522
-10.767
4
3.9904
-1.383
-0.906
1.1659
0.1916
0.4987
0.0722
0.1137
-0.4503
-0.1025
-0.139
0.1835
0.1547
-0.048
0.0669
0.102
0.0164
-0.0309
0.0528
0.0054
0.2019
-14.934
-37.785
-1.191
5
2.09
1.5804
-0.0167
4.3935
-0.2272
-0.0793
0.0505
-0.1305
-0.0124
0.0871
-0.0453
0.1248
0.0747
-0.0005
-0.0053
0.1138
0.0317
0.0114
0.0543
0.0135
0.1214
2.048
-30.094
0.919
6
5.1444
-0.6185
-0.8503
2.5559
0.1459
3.6068
-0.0346
-0.1122
0.0079
-0.0054
0.0047
0.0763
-0.0366
-0.0121
0.0299
0.053
0.0152
0.0016
0.0264
0.048
0.1083
-9.183
-34.753
7.164
7
2.5104
-0.4923
-0.4717
0.7099
-0.1904
0.4222
-0.0593
-0.1716
-0.1863
0.0715
0.0704
0.1275
0.0022
-0.0271
-0.0111
0.0805
0.0077
-0.0179
0.0242
0.003
0.1055
-13.991
-29.339
4.649
8
4.1418
3.0876
1.0501
3.3146
1.4879
0.8794
0.0612
0.0377
-0.2041
0.1451
0.0269
-0.4244
0.247
0.1927
-0.0881
0.1187
0.0528
-0.005
0.1151
0.0078
0.2094
32.691
-12.692
-9.713
9
3.0976
1.2989
-0.145
4.0057
-1.6286
8.53
-0.0454
0.4799
0.2562
-0.5901
0.0436
0.0234
-0.331
0.1041
0.0018
0.148
0.0384
-0.0127
0.1098
0.0218
0.1642
20.908
-9.279
-11.912
10
2.3888
1.1482
-2.9402
2.1999
-4.3687
12.8536
0.0943
-0.0697
0.1992
0.3782
0.1387
0.2069
-0.004
-0.5431
-0.233
0.2177
-0.0044
0.0149
0.1122
-0.0289
0.1521
11.254
-8.842
9.927
11
2.8303
-0.6499
-1.073
3.2361
3.4761
4.9283
0.0256
-0.0879
-0.0405
0.1076
-0.0062
-0.0329
0.1066
-0.0658
-0.0194
0.016
0.0068
-0.0128
0.0114
0.0226
0.0816
11.723
-17.242
1.374
12
2.4337
3.9057
-0.297
6.5378
-0.5339
1.1885
-0.1407
0.2574
-0.0133
-0.5253
0.1609
-0.0961
0.177
-0.0441
-0.0202
0.1418
0.0721
-0.0094
0.1021
0.0313
0.1397
6.835
1.597
-13.605
13
1.4473
-0.9257
0.3255
1.5582
-0.1028
0.3531
-0.0633
-0.0506
0.2104
-0.0253
0.053
-0.1796
-0.0473
0.0655
0.0103
0.0446
-0.0082
-0.0133
0.031
0.0024
0.1421
16.101
5.512
-4.255
14
0.8704
-0.4345
0.1918
1.6523
-0.186
0.3689
-0.0576
-0.0957
0.0788
0.1598
0.0701
-0.1081
0.008
0.0222
-0.0124
0.0432
0.0184
-0.0206
0.0456
-0.005
0.0967
17.849
-2.594
2.018
15
4.8991
-3.386
-4.2081
3.4779
3.883
4.6794
0.1443
-0.0869
0.2918
-0.1326
-0.0194
-0.0302
-0.0809
0.3106
-0.125
0.1381
0.0484
-0.0262
0.1156
-0.0025
0.1875
-22.973
26.468
-10.21
16
0.8145
-0.7307
1.1979
1.9251
-1.9147
5.4842
0.0866
0.0216
-0.0729
-0.0745
-0.0585
0.0537
0.1804
0.0151
-0.0281
0.0242
0.0352
0.012
0.0597
0.0031
0.1756
-15.499
11.235
0.373
17
2.488
-0.0572
-1.2446
3.309
-1.2413
8.7807
0.039
-0.0564
-0.181
-0.033
-0.0502
0.0967
0.2615
-0.1248
0.0112
0.0136
0.0134
0.0012
0.013
0.0156
0.1693
-7.595
12.116
-2.208
18
0.4401
0.9217
0.1392
2.0409
0.2063
0.502
-0.0425
0.0694
0.0605
-0.1052
0.0465
0.0572
0.0088
-0.0213
-0.004
0.0536
0.0131
0.0054
0.073
0.0227
0.1678
-29.591
7.036
-7.104
19
3.6803
-1.6362
-0.0813
3.2896
-1.099
2.2012
-0.0489
-0.0457
0.0108
0.2728
-0.075
-0.2167
-0.1275
0.0098
0.124
0.0406
-0.0251
-0.0108
0.0184
-0.0114
0.1293
-27.343
-6.777
1.197
20
0.9983
0.653
0.3561
3.406
1.5737
1.2735
0.0428
-0.0471
0.0354
0.2467
-0.0021
0.1189
0.1246
-0.031
-0.0406
0.0521
0.0248
0.0192
0.0259
0.0226
0.1187
-30.066
4.097
4.135
21
5.8572
1.4782
-2.465
1.9876
-0.635
1.6084
0.0701
-0.2976
0.1589
0.0827
-0.0648
-0.0846
-0.1872
0.2319
-0.0053
0.0959
-0.0076
-0.0296
0.0449
-0.0053
0.1781
-10.102
22.159
2.239
22
7.1011
1.6004
-2.0307
2.6277
-0.9968
3.9151
-0.0216
0.082
0.2835
-0.1753
0.141
0.4277
0.1002
-0.4537
-0.1194
0.137
-0.0273
0.012
0.1179
0.0414
0.1163
-17.094
-3.991
19.697
23
3.0457
-0.5916
-3.7658
3.6922
1.1907
2.8954
0.0016
0.2209
0.0507
0.1041
0.0217
-0.365
0.0281
-0.1766
-0.0232
0.18
0.0061
0.0181
0.164
-0.027
0.1612
-4.318
-2.441
11.464
24
0.2683
-0.3335
0.0609
2.0547
-0.5989
-0.9073
-0.0359
-0.0691
-0.0313
-0.0676
0.0929
0.1837
0.0313
-0.0851
-0.057
0.0626
-0.0061
0.0041
0.1257
0.0077
0.1678
0.045
-10.792
-0.849
25
9.1926
1.1738
-1.7761
0.135
0.553
1.4718
-0.1604
0.2491
-0.4208
0.0388
-0.0014
0.0055
0.1563
-0.064
0.1617
0.0546
0.01
-0.0017
0.0582
0.0248
0.1491
6.947
-2.685
-5.994
26
3.4392
0.1197
-1.85
1.5756
-6.5137
9.4698
0.4896
0.0312
0.716
-0.2919
0.0687
0.5523
0.5172
-0.2819
-0.5582
0.3551
0.0053
0.0724
0.261
-0.0231
0.3843
-7.476
-7.117
2.346
27
5.404
1.5093
0.6675
5.8755
1.5341
7.9891
-0.0699
0.0162
-0.0914
0.2813
0.0688
-0.3402
0.1869
0.2504
0.0011
0.1026
-0.0269
0.0006
0.1396
0.0516
0.1411
-8.808
-3.993
20.565
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
2 - 22
2
X-RAY DIFFRACTION
2
A
23 - 73
3
X-RAY DIFFRACTION
3
A
74 - 94
4
X-RAY DIFFRACTION
4
A
95 - 119
5
X-RAY DIFFRACTION
5
A
120 - 149
6
X-RAY DIFFRACTION
6
A
150 - 171
7
X-RAY DIFFRACTION
7
A
172 - 226
8
X-RAY DIFFRACTION
8
B
-1 - 13
9
X-RAY DIFFRACTION
9
B
14 - 32
10
X-RAY DIFFRACTION
10
B
33 - 49
11
X-RAY DIFFRACTION
11
B
50 - 71
12
X-RAY DIFFRACTION
12
B
72 - 90
13
X-RAY DIFFRACTION
13
B
91 - 148
14
X-RAY DIFFRACTION
14
B
149 - 226
15
X-RAY DIFFRACTION
15
C
-2 - 14
16
X-RAY DIFFRACTION
16
C
15 - 52
17
X-RAY DIFFRACTION
17
C
53 - 72
18
X-RAY DIFFRACTION
18
C
73 - 128
19
X-RAY DIFFRACTION
19
C
129 - 147
20
X-RAY DIFFRACTION
20
C
148 - 197
21
X-RAY DIFFRACTION
21
C
198 - 226
22
X-RAY DIFFRACTION
22
D
1 - 4
23
X-RAY DIFFRACTION
23
D
5 - 8
24
X-RAY DIFFRACTION
24
D
9 - 12
25
X-RAY DIFFRACTION
25
E
1 - 4
26
X-RAY DIFFRACTION
26
E
5 - 8
27
X-RAY DIFFRACTION
27
E
9 - 14
+
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