Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.2→59.4 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.919 / SU B: 12.908 / SU ML: 0.148 / Cross valid method: THROUGHOUT / ESU R Free: 0.221 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24794
664
5 %
RANDOM
Rwork
0.20737
-
-
-
obs
0.20929
12619
95.17 %
-
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: 13.122 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.63 Å2
0.31 Å2
0 Å2
2-
-
0.63 Å2
0 Å2
3-
-
-
-0.94 Å2
Refinement step
Cycle: LAST / Resolution: 2.2→59.4 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1852
0
10
62
1924
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.014
0.022
1911
X-RAY DIFFRACTION
r_angle_refined_deg
1.333
1.94
2596
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.872
5
266
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.936
26.986
73
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.142
15
319
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.885
15
2
X-RAY DIFFRACTION
r_chiral_restr
0.107
0.2
305
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1424
X-RAY DIFFRACTION
r_nbd_refined
0.218
0.2
967
X-RAY DIFFRACTION
r_nbtor_refined
0.291
0.2
1385
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.14
0.2
72
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.252
0.2
41
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.225
0.2
5
X-RAY DIFFRACTION
r_mcbond_it
6.865
1.5
1312
X-RAY DIFFRACTION
r_mcangle_it
6.449
2
2048
X-RAY DIFFRACTION
r_scbond_it
8.09
3
673
X-RAY DIFFRACTION
r_scangle_it
7.793
4.5
540
LS refinement shell
Resolution: 2.2→2.257 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.322
41
-
Rwork
0.251
698
-
obs
-
-
73.75 %
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
30.7822
-7.7957
2.634
9.1144
10.0735
16.382
-0.1636
0.1791
1.1195
-0.2803
0.3954
0.3544
-0.399
-0.7503
-0.2317
0.1293
-0.0328
0.0151
0.092
0.0301
0.0913
20.1198
-9.6916
22.5488
2
0.5906
-1.6828
0.2797
8.069
-2.7035
1.2426
-0.0341
-0.0461
0.0451
-0.0271
0.0039
-0.2442
-0.0042
-0.0522
0.0302
0.081
-0.0233
-0.0108
0.1455
0.0029
0.0279
26.6886
-17.5795
22.9208
3
10.7705
-2.933
3.4403
33.8074
2.0433
18.635
0.407
-0.2846
-0.3337
0.4765
-0.8003
-0.9676
-0.8061
0.1436
0.3934
0.071
-0.0022
-0.011
0.0605
0.0031
0.0849
27.7532
-30.4895
28.9664
4
1.1893
2.4708
-0.3936
6.0044
0.6274
2.527
-0.051
0.021
-0.1894
-0.2092
0.0747
-0.3071
0.0991
0.1543
-0.0236
0.0551
0.0127
0.0281
0.1243
0.01
0.0619
28.6076
-34.2589
19.6861
5
0.9065
0.8815
-1.0338
24.3195
-3.8354
1.5203
-0.0347
0.137
-0.0652
-0.4463
-0.1289
-0.3466
0.2081
0.4287
0.1636
0.1092
-0.0076
0.0224
0.1024
0.0117
0.068
31.7731
-15.2584
13.4883
6
0.3185
1.6695
-0.795
15.3637
-3.71
2.0156
0.0435
-0.0431
0.0393
-0.0073
-0.128
0.0553
-0.0202
-0.0679
0.0844
0.0791
0.0016
-0.0268
0.1422
-0.0045
0.0733
21.2032
-19.5852
14.2515
7
8.0106
-2.6436
-3.8317
7.634
-1.6461
3.0857
0.1067
0.4089
-0.378
-0.2918
0.007
0.3621
0.6537
-0.4668
-0.1137
0.131
-0.0797
-0.0279
0.094
-0.0113
0.04
19.497
-40.4759
19.1443
8
0.5412
1.2362
0.3558
3.1699
1.2126
0.6955
-0.0606
0.0863
-0.0659
-0.1008
0.1834
-0.1547
0.0589
0.1016
-0.1228
0.0661
-0.0077
0.004
0.1304
0.0088
0.0514
17.9782
-23.7537
27.7259
9
12.3456
-6.0634
-3.1867
15.1518
11.6998
9.2597
-0.4464
-0.1302
0.4469
-0.4688
0.3923
-0.1772
-0.1791
0.0116
0.0542
0.0242
-0.0745
0.0663
0.1293
0.0432
0.0619
12.0688
-28.2206
19.1643
10
29.2566
-1.706
-2.128
30.8738
30.9576
31.0477
-0.7575
1.404
-0.5974
-1.3043
-0.0539
1.4517
0.7837
-1.227
0.8114
0.1424
-0.143
0.0306
0.1094
-0.0453
0.0461
11.3713
-35.0297
13.3671
11
24.6247
7.0305
9.3333
11.7751
5.6556
24.5884
0.0874
0.2868
-1.5818
-0.2152
-0.2098
-0.0075
1.8678
0.1943
0.1224
0.2451
0.0194
0.0794
0.1068
-0.0193
0.1565
23.1429
-37.6298
-0.398
12
6.1359
-7.2141
0.3732
8.7221
0.4492
3.3023
-0.154
-0.0664
0.0122
-0.1607
-0.0048
-0.179
-0.1592
0.1792
0.1589
0.0942
-0.0735
-0.0002
0.1155
-0.0004
0.0479
26.0894
-27.133
-1.8214
13
34.7822
-9.1483
-15.1199
18.539
-5.7446
19.7356
0.1453
2.0836
1.9679
-0.5315
-0.1267
-0.4124
-1.2869
-0.0482
-0.0186
0.15
-0.0057
-0.003
0.095
0.0158
0.1028
17.0966
-16.93
-5.9964
14
32.8566
5.3519
6.0642
12.1679
6.8307
8.1047
-0.8938
-0.8835
1.2471
-0.9837
0.4052
0.1435
-0.923
-0.4625
0.4886
0.1901
0.1192
-0.1095
0.0306
0.0561
-0.0578
14.2268
-10.6347
0.3257
15
2.2636
-1.9537
-0.499
2.833
-0.1397
0.6268
-0.0155
-0.063
0.044
-0.0418
-0.0042
-0.1427
-0.1273
0.064
0.0198
0.1054
-0.0134
0.0049
0.1182
-0.0058
0.0324
29.9535
-25.1743
6.3432
16
6.0237
-8.5305
0.4644
12.5272
0.2221
1.7684
-0.1131
-0.0373
0.0353
0.0234
-0.146
0.0581
-0.0544
-0.142
0.2591
0.0762
0.0129
-0.01
0.1911
0.0203
0.0411
17.359
-21.8344
7.189
17
12.2731
13.2178
10.0069
14.2789
9.9469
23.9434
0.0128
-0.4082
0.4727
-0.003
0.0822
0.8382
-0.6563
-0.622
-0.095
0.0553
0.2636
-0.03
0.2099
-0.114
0.1043
6.6307
-12.8211
4.5398
18
8.4237
-6.5508
-2.251
8.2804
4.2137
2.5058
-0.0653
0.4229
-0.1892
-0.1716
0.0745
0.027
-0.2141
-0.4086
-0.0092
0.0988
0.001
-0.0477
0.1635
-0.0077
0.0419
13.7749
-24.6444
-4.0507
19
2.7091
-2.8394
-3.5257
4.6912
5.7248
10.2919
-0.362
-0.1036
-0.1797
0.4862
0.0273
0.3585
0.9691
-0.2825
0.3347
0.0288
-0.06
-0.0113
0.1471
0.0219
0.0567
12.091
-28.9666
3.4937
20
37.003
25.4252
18.4327
52.9434
2.4733
13.9897
-0.1212
-3.8304
2.3351
3.2874
-1.8748
-0.7198
-1.863
-2.3247
1.9959
0.5273
0.0735
-0.1499
0.491
-0.2101
0.3133
9.5874
-15.3258
19.8336
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
5 - 10
2
X-RAY DIFFRACTION
2
A
11 - 24
3
X-RAY DIFFRACTION
3
A
25 - 30
4
X-RAY DIFFRACTION
4
A
31 - 45
5
X-RAY DIFFRACTION
5
A
46 - 59
6
X-RAY DIFFRACTION
6
A
60 - 81
7
X-RAY DIFFRACTION
7
A
82 - 91
8
X-RAY DIFFRACTION
8
A
92 - 118
9
X-RAY DIFFRACTION
9
A
119 - 124
10
X-RAY DIFFRACTION
10
A
125 - 130
11
X-RAY DIFFRACTION
11
B
5 - 10
12
X-RAY DIFFRACTION
12
B
11 - 23
13
X-RAY DIFFRACTION
13
B
24 - 30
14
X-RAY DIFFRACTION
14
B
31 - 39
15
X-RAY DIFFRACTION
15
B
40 - 69
16
X-RAY DIFFRACTION
16
B
70 - 82
17
X-RAY DIFFRACTION
17
B
83 - 92
18
X-RAY DIFFRACTION
18
B
93 - 107
19
X-RAY DIFFRACTION
19
B
108 - 128
20
X-RAY DIFFRACTION
20
B
129 - 135
+
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