Resolution: 1.95→39.22 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.948 / SU B: 6.484 / SU ML: 0.096 / Cross valid method: THROUGHOUT / ESU R: 0.172 / ESU R Free: 0.145 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20087
689
5 %
RANDOM
Rwork
0.16497
-
-
-
obs
0.16677
13080
99.57 %
-
all
-
13080
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 21.641 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.39 Å2
0 Å2
0 Å2
2-
-
0.21 Å2
0 Å2
3-
-
-
0.18 Å2
Refinement step
Cycle: LAST / Resolution: 1.95→39.22 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1486
0
68
114
1668
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.008
0.022
1637
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1549
X-RAY DIFFRACTION
r_angle_refined_deg
1.34
2.025
2245
X-RAY DIFFRACTION
r_angle_other_deg
0.711
3
3592
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.05
5
208
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
41.759
25.088
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.223
15
264
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.619
15
8
X-RAY DIFFRACTION
r_chiral_restr
0.071
0.2
262
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
1803
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
294
X-RAY DIFFRACTION
r_nbd_refined
0.178
0.2
223
X-RAY DIFFRACTION
r_nbd_other
0.18
0.2
1523
X-RAY DIFFRACTION
r_nbtor_refined
0.166
0.2
754
X-RAY DIFFRACTION
r_nbtor_other
0.081
0.2
931
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.134
0.2
91
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
0.146
0.2
16
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.195
0.2
61
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.119
0.2
15
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
0.494
1.5
1084
X-RAY DIFFRACTION
r_mcbond_other
0.103
1.5
424
X-RAY DIFFRACTION
r_mcangle_it
0.71
2
1654
X-RAY DIFFRACTION
r_scbond_it
1.015
3
672
X-RAY DIFFRACTION
r_scangle_it
1.509
4.5
591
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 1.95→1.999 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.242
45
-
Rwork
0.172
917
-
obs
-
-
96.88 %
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
3.273
-0.1494
-0.1264
5.2074
2.4907
3.0561
-0.1402
-0.3143
0.0809
0.1461
0.0676
0.1253
0.0476
0.1278
0.0726
-0.0086
0.0529
0.0178
-0.0283
0.009
-0.1265
21.06
25.8178
29.3366
2
6.1687
-3.2655
0.4013
3.2955
1.1585
5.6276
-0.1713
-0.0454
-0.5251
0.1964
0.1356
0.4093
0.2648
-0.0235
0.0357
-0.0546
-0.0025
0.0478
-0.1301
0.0512
-0.0358
19.642
17.7024
23.2464
3
4.7742
1.786
0.1228
4.1585
-1.1863
1.682
-0.0028
-0.0434
-0.0771
0.0781
-0.0936
-0.1318
-0.1297
0.021
0.0964
-0.0496
0.017
-0.0184
-0.0704
0.0136
-0.0691
27.6296
28.2638
18.9479
4
4.659
-0.998
0.8961
4.613
-0.5711
2.0019
0.0985
0.0926
-0.1812
-0.1187
-0.0187
0.2212
-0.0175
-0.0568
-0.0797
-0.0468
0.0047
0.0139
-0.0755
0.0091
-0.0591
12.739
26.7475
18.5947
5
12.5208
2.313
-0.8103
9.7975
-3.712
8.7896
-0.0477
-0.2685
-0.3973
0.3848
-0.3907
-1.4422
-0.1557
0.6005
0.4384
-0.0469
-0.0297
-0.1273
-0.1044
0.1018
0.117
39.0283
30.3612
23.7332
6
27.7965
-8.0534
1.9792
10.2789
-2.6185
13.5278
0.3414
-0.07
-0.5166
0.1276
0.0555
1.4152
-0.2186
-0.8204
-0.3969
-0.0642
-0.0404
0.024
-0.0551
0.0133
0.1995
1.7369
21.7068
18.3523
7
7.5248
0.3837
1.0788
2.6142
4.2919
7.0731
0.112
0.2341
0.2948
-0.2097
0.1154
-0.3949
-0.1294
0.4287
-0.2274
-0.0415
-0.0127
0.0229
-0.0391
0.0766
-0.0449
39.4324
30.9872
10.4068
8
7.5476
-1.6387
-0.7046
7.015
2.4796
2.54
0.1641
0.1492
-0.1003
0.024
-0.0432
0.3308
0.1701
-0.4786
-0.1208
-0.0554
-0.0286
-0.0101
0.0104
0.0905
-0.0312
0.4435
33.9492
13.5577
9
18.5181
-1.9878
-2.5013
0.4845
-0.2577
4.0563
0.0026
-0.1434
-0.096
-0.1792
-0.017
0.0055
0.0202
0.0985
0.0144
-0.019
0.0063
0.0049
-0.0978
-0.0065
-0.098
27.1402
30.7589
4.6174
10
11.1685
-2.5052
-2.1642
3.0424
-1.8058
2.5359
0.1909
0.2059
-0.0347
0.0465
-0.0306
0.1257
-0.0043
-0.0374
-0.1603
-0.0157
0.0002
-0.0022
-0.0252
-0.0111
-0.0496
12.963
38.9157
11.6008
11
0.6749
-1.537
0.3892
4.9421
1.4798
4.1072
0.0779
0.0003
0.1081
0.1421
-0.066
0.2887
-0.4443
-0.0341
-0.0119
-0.0337
-0.0188
0.0026
-0.022
0.0161
-0.0212
29.2119
32.7552
14.6402
12
9.9758
-6.0554
5.4961
8.8209
-6.6757
5.1955
0.346
0.5317
-0.1925
-0.299
-0.1517
0.36
0.28
0.3304
-0.1943
-0.0282
0.0026
-0.03
-0.0697
0.0065
-0.0275
10.5002
29.1506
12.7024
13
2.225
-1.7915
-0.3718
3.0512
-0.8497
0.8828
-0.0039
0.2067
-0.1095
0.1551
-0.0611
-0.1125
0.0735
0.2213
0.065
-0.0089
-0.0001
0.0096
-0.0293
0.0111
0.0033
28.924
19.615
19.7513
14
8.6595
-0.0988
-7.0405
1.6978
-0.9432
6.3417
-0.4267
-0.5027
-0.0712
0.0088
0.3769
0.3497
0.0863
0.0586
0.0498
-0.0102
0.0419
0.0351
-0.0019
0.0336
-0.022
11.7742
28.6182
27.049
15
2.5015
-2.4854
2.8773
14.9801
-21.7368
31.7955
0.3246
0.2335
-0.7568
-0.8347
-0.9287
-0.3688
0.2274
0.9117
0.6041
-0.0762
0.0717
0.0533
-0.0238
0.0446
0.0482
38.9434
23.0426
10.525
16
12.0102
10.374
-6.672
12.2227
-11.4837
16.9659
0.4781
-0.1992
0.5342
0.558
0.2452
0.5084
-0.586
-0.0581
-0.7233
-0.1146
0.0553
0.0279
-0.0788
0.0729
0.0838
1.4301
36.3255
21.07
17
19.8972
2.8785
-4.6614
9.353
-6.6958
19.989
-0.4115
-0.6274
0.9301
0.5496
0.0192
-0.2319
0.0834
0.6744
0.3923
-0.0965
-0.0636
-0.1161
-0.1223
0.0345
0.0585
37.1767
24.1664
23.8849
18
38.5749
-25.4262
12.3605
24.4568
-6.453
7.8068
-0.1127
1.1215
-0.3776
0.542
-0.5622
-0.1244
0.4475
0.4767
0.6749
-0.0175
0.053
0.0897
0.0298
0.0881
0.0204
3.2844
23.2928
24.3419
19
2.0255
0.0217
-0.1752
2.9001
-1.2976
2.3756
-0.0038
0.0639
-0.1073
-0.0296
-0.1417
-0.2419
0.0292
0.1207
0.1455
-0.0475
0.0056
0.0166
-0.0623
0.0272
-0.0034
35.8274
21.8564
17.5027
20
2.7861
3.2878
-5.4581
6.1227
-6.0418
10.7639
0.0592
-0.1405
-0.0781
-0.3296
0.1079
0.4466
0.1016
0.2435
-0.1671
-0.0643
0.0372
-0.0172
-0.0055
0.0743
0.0552
4.2179
29.5411
24.9154
21
3.0248
1.9633
-1.3379
5.4293
-0.1405
5.1369
0.1844
0.1105
-0.1929
-0.2788
-0.0205
0.2023
-0.1793
-0.1615
-0.1639
-0.0689
0.0173
-0.0089
-0.0531
0.0174
-0.1082
19.9099
29.8152
13.4408
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 5
2
X-RAY DIFFRACTION
1
A
94 - 99
3
X-RAY DIFFRACTION
1
A
6 - 10
4
X-RAY DIFFRACTION
2
B
1 - 5
5
X-RAY DIFFRACTION
2
B
94 - 99
6
X-RAY DIFFRACTION
2
B
6 - 10
7
X-RAY DIFFRACTION
3
A
20 - 32
8
X-RAY DIFFRACTION
4
B
20 - 32
9
X-RAY DIFFRACTION
5
A
11 - 20
10
X-RAY DIFFRACTION
6
B
11 - 20
11
X-RAY DIFFRACTION
7
A
33 - 43
12
X-RAY DIFFRACTION
8
B
33 - 43
13
X-RAY DIFFRACTION
9
A
44 - 57
14
X-RAY DIFFRACTION
10
B
44 - 57
15
X-RAY DIFFRACTION
11
A
77 - 85
16
X-RAY DIFFRACTION
12
B
77 - 85
17
X-RAY DIFFRACTION
13
A
86 - 93
18
X-RAY DIFFRACTION
14
B
86 - 93
19
X-RAY DIFFRACTION
15
A
57 - 62
20
X-RAY DIFFRACTION
16
B
57 - 62
21
X-RAY DIFFRACTION
17
A
63 - 68
22
X-RAY DIFFRACTION
18
B
63 - 68
23
X-RAY DIFFRACTION
19
A
69 - 76
24
X-RAY DIFFRACTION
20
B
69 - 76
25
X-RAY DIFFRACTION
21
C
200
+
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