Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2→25.06 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.928 / SU B: 9.533 / SU ML: 0.13 / Cross valid method: THROUGHOUT / ESU R Free: 0.16 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26397
1698
5.1 %
RANDOM
Rwork
0.24264
-
-
-
obs
0.24374
31763
99.34 %
-
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: 66.645 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.06 Å2
-0 Å2
0 Å2
2-
-
-0 Å2
0 Å2
3-
-
-
0.07 Å2
Refinement step
Cycle: LAST / Resolution: 2→25.06 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2711
0
0
104
2815
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.034
0.02
2759
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.424
1.926
3738
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.703
5
349
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.698
25.385
117
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.333
15
484
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.956
15
12
X-RAY DIFFRACTION
r_chiral_restr
0.151
0.2
423
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
2044
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
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2→2.052 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.337
114
-
Rwork
0.388
2001
-
obs
-
-
92.6 %
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
0.8428
-0.1656
0.0378
0.2331
0.1574
0.1418
0.0021
0.0418
0.0452
-0.0103
-0.0686
0.0906
0.0165
-0.0298
0.0665
0.1425
-0.0139
-0.017
0.1476
-0.0121
0.1186
5.6344
40.2457
30.0713
2
0.1875
0.3171
0.2174
0.8172
0.4878
0.3038
-0.0186
-0.0009
0.0313
0.0284
0.0401
-0.0619
0.0099
0.0199
-0.0215
0.1352
-0.0121
-0.0098
0.1404
-0.0003
0.1153
16.3071
42.402
35.9552
3
0.2716
0.0921
-0.1972
0.2476
0.2147
0.5364
0.0354
0.0325
-0.0219
0.0543
-0.0137
-0.0106
0.0622
-0.0321
-0.0217
0.1773
-0.0194
-0.006
0.1193
0.0024
0.0849
12.0185
32.7541
38.1691
4
2.0593
0.1728
0.3935
0.0158
0.0384
0.2436
-0.0101
-0.0456
0.2678
-0.0046
-0.0024
0.0109
0.0545
-0.0542
0.0125
0.136
-0.0008
0.0021
0.13
-0.0034
0.1546
13.1457
47.947
33.4441
5
10.1157
-1.8599
-2.2182
1.3016
2.0315
3.2421
0.1065
-0.2665
0.3285
-0.1328
-0.2504
0.0764
-0.2122
-0.3609
0.1439
0.096
0.0072
-0.0481
0.2182
-0.0293
0.16
-1.2311
49.3125
34.7096
6
1.4087
-2.0587
-2.5586
16.9095
18.8194
21.0082
0.1778
0.0098
-0.0425
-0.1657
-0.0237
-0.1702
-0.2216
-0.0543
-0.1541
0.1687
0.0002
0.0424
0.08
-0.0195
0.0933
19.1291
21.0514
50.8885
7
0.3657
0.3194
0.2247
0.2893
0.2603
0.8115
0.0278
-0.0279
-0.0082
-0.0028
-0.0308
-0.0114
-0.0357
0.0182
0.0029
0.1543
-0.0026
0.0082
0.1168
-0.0183
0.1256
18.8104
17.4938
62.1511
8
0.8558
0.1804
0.7814
0.6062
1.2152
2.6596
0.1591
-0.1066
-0.0542
-0.1034
0.0029
-0.0718
-0.1083
-0.0797
-0.162
0.149
-0.0249
0.0033
0.1313
0.0108
0.1134
5.9467
16.1484
58.7251
9
0.0283
-0.0477
-0.0021
0.6547
0.032
0.0074
0.0445
-0.0362
-0.0262
0.1451
-0.0665
-0.0747
0.0339
0.0034
0.0219
0.2226
-0.044
-0.0203
0.1644
0.0207
0.1239
15.094
13.6056
68.4757
10
1.6189
0.4873
1.29
2.5256
0.3973
1.032
-0.0167
-0.0205
0.0061
0.2315
0.0213
0.1012
-0.0083
-0.0375
-0.0046
0.1668
-0.0195
0.0103
0.1264
0.0117
0.0591
11.4064
6.2823
66.1772
11
1.202
-0.5679
-1.5429
0.2693
0.7298
1.9824
0.0561
0.0254
0.0279
-0.0319
-0.0157
-0.0217
-0.0781
-0.0465
-0.0404
0.1728
-0.0065
-0.0094
0.1267
-0.0009
0.1031
10.7294
13.8705
51.8388
12
4.7871
-1.5755
0.6855
6.7074
-0.7652
4.0662
-0.0026
0.0514
0.5317
0.1554
-0.0547
-0.1638
-0.2561
-0.224
0.0573
0.1399
0.0057
0.0166
0.0824
-0.0242
0.0869
7.7927
28.2718
61.8874
13
1.1201
1.2221
0.8822
1.6405
1.8818
3.4803
0.0832
0.1048
-0.015
0.1121
0.0849
-0.0913
0.1721
-0.0862
-0.1681
0.1607
0.0042
0.0091
0.1222
-0.0224
0.1219
16.0971
16.4193
47.3223
14
0.8068
0.7194
-0.3764
0.642
-0.3353
0.1776
-0.0295
-0.049
-0.1512
-0.0294
-0.05
-0.1382
0.0041
0.0156
0.0795
0.1289
-0.0031
0.0297
0.124
-0.0133
0.15
29.3488
20.2491
54.517
15
1.2051
0.3986
-1.1545
3.4888
-0.5024
1.1121
0.0105
0.0582
-0.2681
-0.0002
-0.269
-0.0226
-0.0173
-0.0359
0.2585
0.0821
-0.0121
0.0553
0.1314
0.008
0.1783
37.3658
25.6479
46.8368
16
2.4684
-0.3633
0.459
0.0706
-0.0693
0.0856
0.0046
-0.1306
-0.3437
-0.0081
0.0215
-0.0296
-0.004
-0.0213
-0.0262
0.0184
0.0173
0.0646
0.0521
0.1454
0.427
40.453
16.3031
52.5684
17
0.8877
-0.2627
-0.7568
0.1837
0.1841
0.6602
0.1338
-0.0914
-0.029
-0.0038
-0.1518
-0.0136
-0.1468
0.1381
0.018
0.0465
-0.0796
-0.0393
0.2499
0.0451
0.1787
41.7593
25.9881
58.5453
18
0.8674
-0.4067
-1.0067
2.2897
1.9514
2.2215
-0.004
0.1054
-0.1627
0.0531
-0.0995
-0.0517
0.0079
-0.1388
0.1034
0.151
-0.0399
0.0403
0.1508
-0.03
0.1268
29.6636
26.6216
47.3987
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
431 - 461
2
X-RAY DIFFRACTION
2
A
462 - 486
3
X-RAY DIFFRACTION
3
A
487 - 523
4
X-RAY DIFFRACTION
4
A
524 - 540
5
X-RAY DIFFRACTION
5
A
541 - 548
6
X-RAY DIFFRACTION
6
B
432 - 440
7
X-RAY DIFFRACTION
7
B
441 - 466
8
X-RAY DIFFRACTION
8
B
467 - 484
9
X-RAY DIFFRACTION
9
B
485 - 503
10
X-RAY DIFFRACTION
10
B
504 - 520
11
X-RAY DIFFRACTION
11
B
521 - 532
12
X-RAY DIFFRACTION
12
B
533 - 539
13
X-RAY DIFFRACTION
13
B
540 - 547
14
X-RAY DIFFRACTION
14
C
431 - 463
15
X-RAY DIFFRACTION
15
C
464 - 480
16
X-RAY DIFFRACTION
16
C
481 - 501
17
X-RAY DIFFRACTION
17
C
502 - 526
18
X-RAY DIFFRACTION
18
C
527 - 548
+
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