Method to determine structure: SAD / Resolution: 2→43.42 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.932 / SU R Cruickshank DPI: 0.163 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.176 / SU Rfree Blow DPI: 0.159 / SU Rfree Cruickshank DPI: 0.153
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.259
2277
5.03 %
RANDOM
Rwork
0.222
-
-
-
obs
0.224
45243
99.9 %
-
Displacement parameters
Biso mean: 69.64 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-6.4393 Å2
0 Å2
0 Å2
2-
-
-6.4393 Å2
0 Å2
3-
-
-
12.8785 Å2
Refine analyze
Luzzati coordinate error obs: 0.33 Å
Refinement step
Cycle: 1 / Resolution: 2→43.42 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3634
0
24
298
3956
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.009
3714
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.16
5000
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1295
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
X-RAY DIFFRACTION
t_gen_planes
628
HARMONIC
5
X-RAY DIFFRACTION
t_it
3714
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
3.08
X-RAY DIFFRACTION
t_other_torsion
16.93
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
494
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
X-RAY DIFFRACTION
t_utility_distance
X-RAY DIFFRACTION
t_utility_angle
X-RAY DIFFRACTION
t_utility_torsion
X-RAY DIFFRACTION
t_ideal_dist_contact
4278
SEMIHARMONIC
4
LS refinement shell
Resolution: 2→2.05 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.2365
166
5.13 %
Rwork
0.2394
3069
-
all
0.2392
3235
-
obs
-
-
99.54 %
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
0.1488
0.7658
3.3869
1.0578
2.0351
6.1116
-0.0891
-0.2637
0.1083
0.2754
0.1335
-0.2701
0.2204
0.3494
-0.0444
0.0514
0.0287
-0.0422
0.0938
-0.0462
-0.2076
24.949
-26.3674
104.213
2
-0.0515
0.2466
3.0071
0.3019
-1.471
6.8937
-0.0128
0.2017
0.0407
-0.2771
0.1166
0.2355
-0.5077
-0.0009
-0.1038
0.1329
-0.2676
0.0325
-0.0619
-0.045
-0.2151
18.4468
-18.4124
79.9168
3
-0.5802
1.027
-0.0974
4.2356
1.9483
3.1602
-0.1171
-0.225
0.0464
0.1597
0.3468
-0.2217
-0.3524
0.2129
-0.2298
-0.0214
-0.1703
0.0724
0.0204
-0.1098
-0.1701
20.738
-14.6433
109.82
4
5.4693
-1.1094
1.5987
-2.2619
3.3563
1.2514
-0.0015
-0.1291
0.2421
0.1063
0.0966
-0.3343
0.0125
-0.1009
-0.0951
0.0582
0.0552
-0.0295
0.27
-0.0404
-0.1288
32.4118
-21.8365
118.294
5
3.617
-0.7168
-4.368
-0.864
1.3047
0.4017
0.0814
-0.1739
0.0532
0.1864
-0.0531
0.027
-0.0199
-0.1783
-0.0283
0.113
-0.1756
0.0123
0.1609
-0.133
-0.2244
16.5717
-16.4611
123.086
6
2.7027
0.1434
1.44
1.8681
0.3636
2.7126
-0.0363
-0.2557
0.185
0.1198
0.2877
0.5639
-0.4256
-0.6354
-0.2514
-0.1837
0.05
0.0872
0.0425
0.0149
-0.2454
6.2417
-13.6525
105.373
7
3.7513
-0.7732
-2.914
0.3542
0.1499
0.0051
-0.0668
-0.1943
-0.144
-0.3702
0.2802
0.5078
0.1289
-0.5848
-0.2134
0.0236
-0.439
-0.0301
0.1485
0.0396
-0.3266
5.3922
-25.6623
95.1034
8
1.0643
3.5287
3.7319
4.437
0.922
0
-0.0828
-0.3274
0.114
0.6643
0.1561
0.087
-0.2559
-0.2063
-0.0733
-0.138
-0.1134
0.1567
0.3744
-0.0163
-0.2632
3.7212
-23.6481
117.25
9
0.713
0.1455
0.1119
-0.0697
3.6141
4.627
0.0373
-0.1162
-0.022
-0.0428
0.1112
-0.0483
0.2214
-0.2373
-0.1485
0.2523
-0.2413
0.0104
-0.2021
0.0053
-0.2649
15.5391
-26.6502
86.8959
10
2.7064
2.7059
-4.4469
8.1168
6.0668
1.4972
0.5828
0.4287
0.4273
-1.2167
-0.6463
-0.6443
0.9583
0.4127
0.0634
0.0843
-0.1761
0.0283
-0.1212
0.0039
-0.1586
17.3929
-38.1149
41.6942
11
1.3704
1.6999
-0.15
2.463
-1.0578
3.7849
-0.0423
0.0668
0.1598
-0.1451
0.1893
-0.0283
-0.436
-0.3856
-0.1471
0.1382
-0.205
0.0074
-0.0186
-0.0235
-0.121
19.0209
-19.2919
55.6682
12
4.8656
0.912
-4.1386
2.727
-2.065
0.842
0.3578
-0.2027
0.111
0.1174
-0.22
-0.0462
0.1834
0.7224
-0.1378
-0.0069
-0.2255
-0.0006
-0.0381
-0.022
-0.2095
29.3507
-23.8533
55.5814
13
0.1367
-0.0789
2.3399
-0.1367
-0.7178
5.6665
-0.0314
-0.0881
-0.0382
0.0823
-0.0004
0.0307
-0.2007
-0.051
0.0318
-0.065
-0.0486
-0.0143
0.1629
-0.0246
-0.2156
20.962
-26.4149
25.8581
14
3.3201
-0.7016
0.3121
1.2654
-0.8021
6.862
-0.0488
-0.586
-0.1543
0.0704
0.1076
0.0564
0.3245
0.7674
-0.0588
-0.1404
-0.0173
0.0015
0.0654
-0.0049
-0.1995
27.0233
-36.9671
5.7977
15
3.0367
-0.0316
2.0689
1.0848
-0.8185
5.895
0.1392
-0.4448
-0.3803
0.1823
0.0914
0.0781
0.4005
-0.2315
-0.2305
0.0185
-0.039
0.018
-0.0282
0.0551
-0.1354
21.2151
-42.3605
6.7332
16
2.1665
-0.543
0.8784
0.7928
-0.0298
1.5798
-0.0874
0.3692
0.1592
0.0882
0.051
-0.2358
-0.4045
0.5428
0.0364
-0.019
-0.2532
0.0106
0.1434
0.0329
-0.1104
25.9908
-25.6585
-31.4303
17
-0.0459
0.2647
2.6533
2.0996
-2.3182
7.1362
-0.2237
0.7191
0.083
0.1487
0.2818
-0.2907
-0.076
0.4517
-0.0581
-0.1936
-0.0628
-0.0049
0.2491
0.0709
-0.2197
29.573
-29.575
-22.7834
18
1.885
-0.5937
-2.5424
1.8956
1.3592
5.9833
-0.0278
0.2214
0.1179
-0.275
-0.0308
-0.1566
0.0303
0.3537
0.0587
-0.1219
0.0663
-0.0212
0.256
-0.089
-0.3079
28.2429
-37.4891
-37.942
19
0.592
1.7187
-1.5118
2.3027
1.6755
8.0279
0.0346
0.72
-0.0662
-0.6626
0.021
-0.1458
0.1776
0.6439
-0.0555
-0.1203
0.0009
0.0555
0.3706
-0.0073
-0.3448
27.0152
-32.2713
-42.5519
20
3.5175
-1.2057
1.4744
0.0956
1.0049
7.8744
-0.0939
0.0501
-0.0424
0.1739
0.302
-0.2057
0.2193
0.5223
-0.2081
-0.1143
-0.0529
-0.0531
-0.0275
-0.0241
-0.1863
26.3418
-34.964
-26.0023
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
{ A|-5 - 61 }
2
X-RAY DIFFRACTION
2
{ A|62 - 85 }
3
X-RAY DIFFRACTION
3
{ A|86 - 107 }
4
X-RAY DIFFRACTION
4
{ A|108 - 116 }
5
X-RAY DIFFRACTION
5
{ A|117 - 126 }
6
X-RAY DIFFRACTION
6
{ A|127 - 156 }
7
X-RAY DIFFRACTION
7
{ A|157 - 176 }
8
X-RAY DIFFRACTION
8
{ A|177 - 197 }
9
X-RAY DIFFRACTION
9
{ A|198 - 240 }
10
X-RAY DIFFRACTION
10
{ A|241 - 260 }
11
X-RAY DIFFRACTION
11
{ A|261 - 289 }
12
X-RAY DIFFRACTION
12
{ A|290 - 311 }
13
X-RAY DIFFRACTION
13
{ A|312 - 332 }
14
X-RAY DIFFRACTION
14
{ A|333 - 373 }
15
X-RAY DIFFRACTION
15
{ A|374 - 407 }
16
X-RAY DIFFRACTION
16
{ A|408 - 426 }
17
X-RAY DIFFRACTION
17
{ A|427 - 447 }
18
X-RAY DIFFRACTION
18
{ A|448 - 468 }
19
X-RAY DIFFRACTION
19
{ A|469 - 490 }
20
X-RAY DIFFRACTION
20
{ A|491 - 513 }
+
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