Resolution: 2→15 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.945 / SU B: 7.721 / SU ML: 0.097 / Cross valid method: THROUGHOUT / ESU R: 0.682 / ESU R Free: 0.142 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21288
19927
5 %
RANDOM
Rwork
0.19179
-
-
-
all
0.21
378598
-
-
obs
0.19283
378598
99.69 %
-
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: 35.119 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0 Å2
0 Å2
0.21 Å2
2-
-
-0.33 Å2
0 Å2
3-
-
-
0.35 Å2
Refinement step
Cycle: LAST / Resolution: 2→15 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
37660
0
0
2899
40559
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.005
0.019
38192
X-RAY DIFFRACTION
r_angle_refined_deg
0.913
1.96
51604
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.232
5
4704
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.999
25
1792
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.998
15
7140
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.396
15
252
X-RAY DIFFRACTION
r_chiral_restr
0.066
0.2
6020
X-RAY DIFFRACTION
r_gen_planes_refined
0.002
0.02
28196
X-RAY DIFFRACTION
r_rigid_bond_restr
1.045
3
38192
X-RAY DIFFRACTION
r_sphericity_free
21.976
5
918
X-RAY DIFFRACTION
r_sphericity_bonded
11.624
5
39669
LS refinement shell
Resolution: 2→2.051 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.266
1421
-
Rwork
0.234
26969
-
obs
-
-
99.78 %
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
0.1726
-0.1137
-0.0086
0.141
-0.0297
0.0606
-0.0087
-0.007
-0.022
-0.0159
0.0038
-0.0007
-0.0001
0.0023
0.0049
0.0357
-0.0044
0.0062
0.0282
-0.0028
0.0357
-45.22
-49.3205
-19.4365
2
0.1202
-0.0214
0.0294
0.1579
-0.1175
0.0918
-0.0034
0.0329
-0.0338
-0.0216
0.0026
-0.0045
0.0049
0.0016
0.0008
0.0439
-0.0021
0.0033
0.0372
-0.013
0.033
-38.1011
-42.8065
-44.8076
3
0.0859
-0.0012
-0.0211
0.2021
-0.1095
0.2008
-0.0014
0.0238
-0.0228
-0.0027
-0.0063
-0.0103
0.0075
0.022
0.0077
0.0409
-0.0011
0.0076
0.0606
-0.0082
0.0328
-18.5113
-26.0217
-53.0146
4
0.0722
0.0163
0.0191
0.2143
0.0054
0.1514
-0.0133
0.0407
0.0084
-0.0057
0.0048
-0.0223
0.0078
0.0092
0.0085
0.0266
-0.0011
0.0133
0.0569
0.0047
0.0443
-1.232
-11.459
-38.0478
5
0.0797
0.0036
-0.0193
0.0295
0.0299
0.0415
0.0072
-0.0025
-0.0042
-0.0012
-0.0009
-0.0138
-0.001
0.0075
-0.0062
0.0073
0.0049
0.0003
0.0197
-0.0001
0.0406
0.5699
-10.2811
-10.969
6
0.0018
-0.0001
0.0006
0.001
0.0006
0.0007
-0.0037
-0.0035
0.0031
-0.0029
0.0017
-0.0008
-0.0033
0.0012
0.002
0.0166
-0.001
-0.0064
0.0235
0.009
0.026
-14.34
-23.0369
7.7453
7
0.0812
0.0086
0.0434
0.0447
0.072
0.1271
-0.0036
-0.0179
-0.0168
-0.0012
0.0055
0.0036
-0.0012
0.0038
-0.0019
0.034
0.0002
0.0025
0.0254
0.0064
0.03
-34.7022
-40.5751
4.0202
8
0.0264
-0.0199
0.0248
0.0206
-0.0283
0.0405
0.0005
-0.0051
0.0116
-0.0039
0.0052
-0.0014
0.007
-0.0061
-0.0057
0.0312
0.0013
-0.0009
0.0301
-0.0003
0.0305
-35.7853
13.4203
4.8139
9
0.2107
-0.0743
0.0094
0.0665
-0.0711
0.1159
-0.0261
-0.0045
0.0154
0.0152
-0.0098
-0.0278
-0.0188
0.0144
0.0359
0.0435
-0.0039
-0.0136
0.0229
0.0054
0.0479
-25.3109
22.858
-18.3498
10
0.1647
-0.1354
-0.0344
0.1407
0.0895
0.1639
0.0014
0.0295
0.0528
-0.0212
-0.0086
-0.0391
-0.0148
0.03
0.0072
0.0492
-0.0085
-0.0038
0.0399
0.015
0.0294
-32.4701
17.1744
-43.8654
11
0.0032
0.005
0.0036
0.0936
0.0253
0.0086
0.0019
0.0109
0.0042
0.0183
-0.0105
0.0121
0.0035
0.0049
0.0085
0.0432
-0.0009
-0.0022
0.0491
0.0092
0.0109
-52.1065
0.5429
-52.4428
12
0.025
-0.0382
0.0335
0.1373
0.0278
0.156
0.0063
0.0111
-0.0029
-0.0304
-0.0083
0.0059
-0.0168
-0.0007
0.002
0.0332
0.0061
-0.0057
0.0352
0.0111
0.023
-69.2876
-14.5066
-37.8539
13
0.061
0.0307
-0.0233
0.0208
-0.0145
0.0105
-0.0093
0.011
-0.0116
-0.0117
0.0069
-0.0039
0.0073
-0.006
0.0024
0.0172
0.0029
-0.0059
0.0171
0.0066
0.0219
-71.0953
-16.4696
-10.871
14
0.0036
0.0158
0
0.083
0.0022
0.0011
0.0004
-0.0032
-0.0034
-0.0014
-0.0039
-0.0057
0.0044
0.0002
0.0035
0.0229
-0.003
0.006
0.022
-0.004
0.0227
-56.1376
-4.1723
8.0735
15
0.2818
0.1237
-0.0039
0.0654
-0.051
0.2472
-0.0108
0.0002
0.0199
0.0055
0.0009
0.004
-0.0175
-0.0016
0.0099
0.0386
0.0062
-0.0048
0.0214
-0.0042
0.0398
-110.5095
-31.5259
-77.9436
16
0.2638
0.0138
-0.0595
0.0277
-0.0535
0.1101
-0.0086
-0.019
0.0245
-0.0002
0.0064
0.0002
-0.0043
-0.0159
0.0022
0.0454
0.004
-0.0049
0.033
-0.0097
0.0328
-103.1077
-38.3707
-52.7385
17
0.0509
0.0741
-0.0305
0.2162
0.0026
0.0399
0.0083
-0.0057
0.0044
-0.0042
-0.0128
0.0168
-0.0122
-0.0042
0.0045
0.0363
-0.0016
0.0012
0.0388
0.0046
0.0145
-83.3072
-55.2901
-45.1429
18
0.014
0.0394
-0.0362
0.1539
-0.0751
0.2047
-0.0014
-0.0104
-0.0019
0.0064
-0.0047
-0.0087
-0.0081
0.0124
0.0061
0.0275
0.0014
-0.0066
0.0374
-0.0071
0.0276
-66.2074
-69.5498
-60.6123
19
0.0184
0.0126
-0.0056
0.0539
0.0144
0.0103
-0.0066
-0.0103
-0.0061
0.0054
0.0089
-0.0069
0.002
0.0138
-0.0023
0.0175
-0.0032
-0.0028
0.0245
-0.0063
0.0269
-64.6418
-70.3375
-87.6337
20
0.0837
-0.0083
0.0163
0.0056
-0.0036
0.0043
-0.0044
0.0259
-0.0097
-0.0005
0.0062
0.0014
0.001
0.0013
-0.0018
0.0108
-0.0044
-0.0012
0.0259
0.0056
0.0126
-79.8889
-57.3128
-105.853
21
0.1298
0.0154
-0.0043
0.0341
0.0477
0.0744
-0.0037
0.0118
0.0147
0.0071
0.0025
0.0059
0.0036
0.0027
0.0012
0.033
0.0015
-0.0007
0.0305
0.0041
0.032
-100.1764
-39.8776
-101.6092
22
0.1328
0.0082
0.0457
0.0341
-0.0537
0.1135
-0.0005
0.0096
-0.0148
-0.0023
0.0044
-0.007
-0.0011
-0.0055
-0.0039
0.031
-0.0007
0.0028
0.0243
-0.0031
0.0316
-101.1345
-93.8952
-103.2801
23
0.2173
0.0867
-0.0294
0.0395
-0.027
0.0939
0.0001
0.0048
-0.0207
0.0081
0.0059
-0.0072
0.0066
-0.0104
-0.0061
0.0391
0.0052
0.0038
0.0223
-0.0003
0.0357
-90.4463
-103.6277
-80.4069
24
0.3592
0.0357
0.0168
0.1097
0.1058
0.1063
0.0002
-0.0203
-0.0439
0.0078
-0.009
-0.0016
-0.0006
-0.0065
0.0088
0.048
0.0008
0.0038
0.0271
0.0116
0.0312
-97.2447
-98.2886
-54.651
25
0.0122
0.0107
0.011
0.0181
0.0423
0.1375
0.0109
-0.0148
-0.0081
0.0042
-0.0131
-0.0043
-0.0013
-0.0032
0.0022
0.0375
-0.0001
0.0003
0.0466
0.0049
0.0266
-116.7839
-81.9153
-45.3962
26
0.0162
0.0055
0.0041
0.0026
0.0012
0.0014
-0.0008
0
0.001
-0.0005
0
-0.0051
-0.0008
0.0039
0.0008
0.0551
0.0006
0.0011
0.0567
0.0009
0.0566
-89.9113
-49.273
-52.7913
27
0.0084
0.0202
-0.0097
0.1264
-0.0156
0.0195
0.0039
0.0029
-0.001
0.0144
0.0085
0.0056
-0.0039
-0.0021
-0.0124
0.0108
-0.007
0.0056
0.0268
0.0008
0.0357
-136.3091
-64.4333
-86.6316
28
0.103
-0.015
-0.0349
0.0025
0.0051
0.0151
-0.0041
0.0103
0.0142
0.0017
0.002
-0.0007
-0.006
-0.006
0.0021
0.0244
0.006
-0.0039
0.0169
-0.0047
0.0266
-121.6118
-76.3751
-106.0007
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
13 - 190
2
X-RAY DIFFRACTION
2
B
13 - 190
3
X-RAY DIFFRACTION
3
C
13 - 190
4
X-RAY DIFFRACTION
4
D
13 - 190
5
X-RAY DIFFRACTION
5
E
13 - 190
6
X-RAY DIFFRACTION
6
F
13 - 190
7
X-RAY DIFFRACTION
7
G
13 - 190
8
X-RAY DIFFRACTION
8
H
13 - 190
9
X-RAY DIFFRACTION
9
I
13 - 190
10
X-RAY DIFFRACTION
10
J
13 - 190
11
X-RAY DIFFRACTION
11
K
13 - 190
12
X-RAY DIFFRACTION
12
L
13 - 190
13
X-RAY DIFFRACTION
13
M
13 - 190
14
X-RAY DIFFRACTION
14
N
13 - 190
15
X-RAY DIFFRACTION
15
O
13 - 190
16
X-RAY DIFFRACTION
16
P
13 - 190
17
X-RAY DIFFRACTION
17
Q
13 - 190
18
X-RAY DIFFRACTION
18
R
13 - 190
19
X-RAY DIFFRACTION
19
S
13 - 190
20
X-RAY DIFFRACTION
20
T
13 - 190
21
X-RAY DIFFRACTION
21
U
13 - 190
22
X-RAY DIFFRACTION
22
V
13 - 190
23
X-RAY DIFFRACTION
23
W
13 - 190
24
X-RAY DIFFRACTION
24
X
13 - 190
25
X-RAY DIFFRACTION
25
Y
13 - 190
26
X-RAY DIFFRACTION
26
A
301 - 388
27
X-RAY DIFFRACTION
26
B
301 - 393
28
X-RAY DIFFRACTION
26
C
301 - 380
29
X-RAY DIFFRACTION
26
D
301 - 372
30
X-RAY DIFFRACTION
26
E
301 - 402
31
X-RAY DIFFRACTION
26
F
301 - 435
32
X-RAY DIFFRACTION
26
G
301 - 407
33
X-RAY DIFFRACTION
26
H
301 - 389
34
X-RAY DIFFRACTION
26
I
301 - 381
35
X-RAY DIFFRACTION
26
J
301 - 387
36
X-RAY DIFFRACTION
26
K
301 - 411
37
X-RAY DIFFRACTION
26
L
301 - 408
38
X-RAY DIFFRACTION
26
M
301 - 434
39
X-RAY DIFFRACTION
26
N
301 - 447
40
X-RAY DIFFRACTION
26
O
301 - 383
41
X-RAY DIFFRACTION
26
P
301 - 376
42
X-RAY DIFFRACTION
26
Q
301 - 400
43
X-RAY DIFFRACTION
26
R
301 - 399
44
X-RAY DIFFRACTION
26
S
301 - 424
45
X-RAY DIFFRACTION
26
T
301 - 457
46
X-RAY DIFFRACTION
26
U
301 - 393
47
X-RAY DIFFRACTION
26
V
301 - 406
48
X-RAY DIFFRACTION
26
W
301 - 393
49
X-RAY DIFFRACTION
26
X
301 - 384
50
X-RAY DIFFRACTION
26
Y
301 - 390
51
X-RAY DIFFRACTION
26
Z
301 - 393
52
X-RAY DIFFRACTION
26
a
301 - 424
53
X-RAY DIFFRACTION
26
b
301 - 443
54
X-RAY DIFFRACTION
27
a
13 - 190
55
X-RAY DIFFRACTION
28
b
13 - 190
+
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