Resolution: 2.55→51.67 Å / Cor.coef. Fo:Fc: 0.932 / Cor.coef. Fo:Fc free: 0.908 / SU B: 22.711 / SU ML: 0.231 / Cross valid method: THROUGHOUT / ESU R: 0.655 / ESU R Free: 0.304 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25376
3978
5 %
RANDOM
Rwork
0.21243
-
-
-
obs
0.21453
75250
100 %
-
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: 49.578 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.16 Å2
0 Å2
-0.08 Å2
2-
-
0.04 Å2
0 Å2
3-
-
-
0.12 Å2
Refinement step
Cycle: LAST / Resolution: 2.55→51.67 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
15352
0
176
428
15956
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.022
15784
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
0.878
1.986
21358
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.122
5
2009
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.104
23.869
641
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.676
15
2835
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.267
15
125
X-RAY DIFFRACTION
r_chiral_restr
0.053
0.2
2452
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.021
11626
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
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
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
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
0.237
1.5
9989
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
0.437
2
16126
X-RAY DIFFRACTION
r_scbond_it
0.431
3
5795
X-RAY DIFFRACTION
r_scangle_it
0.787
4.5
5232
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2.55→2.619 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.363
272
-
Rwork
0.284
5287
-
obs
-
-
100 %
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
4.0122
0.2119
5.7721
0.0718
0.2905
8.3966
0.0965
-0.1241
0.0907
-0.076
-0.1526
-0.0853
0.31
-0.1219
0.0561
0.241
0.155
0.0818
0.2506
0.106
0.2019
17.5363
-15.6653
112.6427
2
1.3383
0.3306
-0.2044
0.3192
0.0187
1.0714
0.0162
-0.0685
-0.0076
0.0297
-0.0365
0.0257
-0.1112
-0.0884
0.0202
0.0196
0.0091
-0.0068
0.0142
-0.0064
0.0238
-1.522
7.4183
140.2989
3
0.4443
0.039
0.1679
0.9066
0.2365
0.8378
-0.0066
0.0164
-0.0053
0.0037
0.0038
0.0153
-0.1088
-0.0112
0.0028
0.0164
0.0023
-0.0028
0.0012
0.0015
0.0299
6.2665
7.978
128.1027
4
1.1798
-0.0367
-0.6609
1.8593
0.0354
3.2419
0.0418
0.005
-0.0568
-0.0694
-0.0209
-0.0624
-0.0268
0.2171
-0.0208
0.0043
-0.0002
-0.0004
0.0202
-0.0024
0.0179
29.4974
11.5497
117.7751
5
0.9421
0.3647
0.362
0.5561
-0.0545
0.8452
0.0726
0.1439
-0.005
-0.0525
-0.0445
-0.1116
-0.0405
0.1661
-0.0281
0.0386
0.019
0.0346
0.0738
0.0115
0.0415
41.2971
4.5352
62.5852
6
1.1272
-0.3562
0.217
0.5659
-0.0271
0.4719
0.052
0.0106
-0.0812
-0.0122
-0.047
-0.0242
0.0066
0.0752
-0.005
0.0025
-0.0005
-0.0034
0.0753
-0.0063
0.0647
37.9291
1.5327
74.1241
7
0.0624
0.1279
-0.6066
0.3642
-1.3972
6.7648
0.0283
0.0397
0.0016
0.0023
0.1846
0.2265
0.2048
-0.4611
-0.2129
0.1524
-0.0128
0.0169
0.2473
0.1346
0.5483
24.5072
3.7497
95.0002
8
1.603
0.018
-1.0473
1.5626
0.0314
2.4509
0.0138
-0.0518
0.1141
0.0997
0.0094
-0.0398
-0.1811
0.1604
-0.0233
0.0286
-0.0247
-0.0034
0.0431
-0.01
0.0157
39.6759
17.5562
96.6885
9
1.0773
-3.111
-0.2546
9.494
-0.7612
4.4631
-0.162
0.0782
-0.2439
0.4563
-0.1141
0.6259
0.0629
-0.3336
0.2762
0.0601
-0.0198
0.0207
0.0716
-0.0265
0.1422
24.5184
-11.1385
81.165
10
0.5652
0.5656
0.0902
1.0728
-0.0722
1.0135
-0.0617
0.036
-0.0262
-0.0559
0.0779
0.0138
-0.1708
-0.0553
-0.0162
0.0359
0.0125
-0.0033
0.0354
-0.0205
0.0223
8.3893
13.7773
53.1005
11
1.0163
-0.245
0.1826
0.492
-0.0837
0.7443
0.029
-0.0685
-0.025
-0.0031
-0.0125
0.0193
-0.1031
-0.036
-0.0165
0.0184
0.0067
-0.0003
0.0327
-0.0174
0.0465
8.6218
7.4313
66.3344
12
1.6591
0.2334
-0.3173
1.6294
-0.0221
2.1456
-0.0363
-0.0252
-0.0258
0.0211
0.0142
-0.0341
0.1013
-0.0072
0.0221
0.0057
0.0022
-0.001
0.0239
-0.0128
0.0186
-5.0317
-12.4083
75.1511
13
6.3043
7.2667
-5.1651
9.7153
-3.7618
7.8247
-0.418
0.4963
-0.0871
-0.216
0.3311
-0.0849
0.7205
-0.8045
0.0869
0.3157
0.008
-0.0058
0.2322
0.0801
0.1512
-0.993
6.4011
110.3501
14
1.0688
0.4842
0.446
0.7808
0.2722
1.3539
0.0353
-0.0816
-0.1625
0.2572
-0.0494
-0.0259
0.3008
-0.1863
0.0141
0.1612
-0.0412
0.0319
0.0261
0.0015
0.0338
-2.7173
-28.4944
131.0601
15
0.48
0.0007
0.2104
1.3746
0.5614
0.9178
0.0179
0.0282
-0.0115
-0.0101
0.0165
-0.0544
0.1311
-0.0067
-0.0344
0.0306
-0.0049
-0.0102
0.003
-0.0001
0.0308
0.8889
-20.1857
116.2579
16
1.5313
0.2803
-0.2844
1.7613
-0.4974
2.7417
0.0584
0.0613
0.0134
0.0229
-0.015
0.0715
0.1489
-0.1815
-0.0434
0.0129
-0.0098
0.0005
0.017
-0.0015
0.0063
-14.0337
-19.3798
96.1598
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
31 - 36
2
X-RAY DIFFRACTION
2
A
37 - 223
3
X-RAY DIFFRACTION
3
A
224 - 388
4
X-RAY DIFFRACTION
4
A
389 - 531
5
X-RAY DIFFRACTION
5
B
26 - 211
6
X-RAY DIFFRACTION
6
B
212 - 387
7
X-RAY DIFFRACTION
7
B
388 - 406
8
X-RAY DIFFRACTION
8
B
407 - 531
9
X-RAY DIFFRACTION
9
C
32 - 34
10
X-RAY DIFFRACTION
10
C
35 - 245
11
X-RAY DIFFRACTION
11
C
246 - 388
12
X-RAY DIFFRACTION
12
C
389 - 531
13
X-RAY DIFFRACTION
13
D
30 - 35
14
X-RAY DIFFRACTION
14
D
36 - 231
15
X-RAY DIFFRACTION
15
D
232 - 403
16
X-RAY DIFFRACTION
16
D
404 - 531
+
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