Method to determine structure: SAD / Resolution: 2.553→29.73 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.94 / SU B: 25.586 / SU ML: 0.259 / Cross valid method: FREE R-VALUE / ESU R: 0.412 / ESU R Free: 0.265 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2474
1382
5.075 %
Rwork
0.2174
-
-
all
0.219
-
-
obs
-
27229
99.645 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parameters
Biso mean: 77.617 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-5.799 Å2
0 Å2
-1.495 Å2
2-
-
-7.05 Å2
0 Å2
3-
-
-
12.917 Å2
Refinement step
Cycle: LAST / Resolution: 2.553→29.73 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4180
0
50
157
4387
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.005
0.013
4292
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.018
4102
X-RAY DIFFRACTION
r_angle_refined_deg
1.452
1.666
5717
X-RAY DIFFRACTION
r_angle_other_deg
0.384
1.618
9674
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
1.828
5
516
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
19.598
26.744
215
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
8.763
15
884
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
8.272
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.07
0.2
541
X-RAY DIFFRACTION
r_gen_planes_refined
0.054
0.02
4632
X-RAY DIFFRACTION
r_gen_planes_other
0.054
0.02
718
X-RAY DIFFRACTION
r_nbd_refined
0.219
0.2
876
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.174
0.2
3498
X-RAY DIFFRACTION
r_nbtor_refined
0.169
0.2
2018
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.092
0.2
1573
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.163
0.2
158
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.151
0.2
34
X-RAY DIFFRACTION
r_nbd_other
0.185
0.2
118
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.204
0.2
26
X-RAY DIFFRACTION
r_mcbond_it
4.163
5.392
2067
X-RAY DIFFRACTION
r_mcbond_other
4.163
5.39
2066
X-RAY DIFFRACTION
r_mcangle_it
6.322
8.09
2582
X-RAY DIFFRACTION
r_mcangle_other
6.321
8.092
2583
X-RAY DIFFRACTION
r_scbond_it
4.761
5.995
2225
X-RAY DIFFRACTION
r_scbond_other
4.76
5.996
2226
X-RAY DIFFRACTION
r_scangle_it
7.583
8.75
3135
X-RAY DIFFRACTION
r_scangle_other
7.582
8.752
3136
X-RAY DIFFRACTION
r_lrange_it
10.751
64.254
4660
X-RAY DIFFRACTION
r_lrange_other
10.748
64.089
4642
X-RAY DIFFRACTION
r_ncsr_local_group_1
0.123
0.05
7566
LS refinement shell
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Rfactor all
Num. reflection all
Fsc free
Fsc work
% reflection obs (%)
WRfactor Rwork
2.553-2.619
0.435
87
0.376
1855
0.379
1973
0.619
0.616
98.4288
0.36
2.619-2.69
0.369
94
0.348
1862
0.349
1958
0.658
0.675
99.8979
0.332
2.69-2.768
0.353
82
0.328
1797
0.329
1879
0.66
0.71
100
0.307
2.768-2.852
0.353
66
0.293
1777
0.295
1843
0.771
0.818
100
0.276
2.852-2.945
0.281
97
0.281
1681
0.281
1780
0.858
0.871
99.8876
0.266
2.945-3.047
0.277
96
0.265
1633
0.266
1730
0.817
0.882
99.9422
0.252
3.047-3.161
0.303
83
0.243
1573
0.246
1657
0.872
0.909
99.9397
0.236
3.161-3.288
0.309
86
0.244
1509
0.247
1595
0.863
0.913
100
0.237
3.288-3.433
0.298
89
0.243
1470
0.246
1559
0.892
0.92
100
0.241
3.433-3.598
0.273
75
0.207
1382
0.21
1458
0.914
0.938
99.9314
0.209
3.598-3.789
0.203
81
0.191
1352
0.192
1433
0.946
0.945
100
0.195
3.789-4.015
0.245
69
0.171
1236
0.174
1306
0.921
0.955
99.9234
0.179
4.015-4.287
0.214
58
0.17
1192
0.172
1250
0.938
0.949
100
0.184
4.287-4.622
0.22
62
0.172
1124
0.175
1186
0.952
0.958
100
0.192
4.622-5.051
0.231
64
0.207
1022
0.208
1086
0.94
0.948
100
0.243
5.051-5.627
0.265
53
0.248
931
0.249
985
0.925
0.912
99.8985
0.283
5.627-6.459
0.27
28
0.228
851
0.229
881
0.907
0.929
99.773
0.254
6.459-7.819
0.214
46
0.177
696
0.179
745
0.941
0.951
99.5973
0.217
7.819-10.694
0.179
42
0.162
554
0.163
601
0.961
0.967
99.1681
0.181
10.694-29.73
0.154
24
0.201
350
0.198
384
0.973
0.967
97.3958
0.229
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
7.5092
1.6192
-1.8096
1.0345
-0.4586
0.4928
-0.0668
0.1423
-0.3215
-0.0495
0.0308
-0.0752
0.0004
-0.027
0.0361
0.3128
-0.0091
0.0161
0.3434
0.0123
0.0505
0.2461
17.6905
39.7055
2
0.1493
0.1518
0.2243
0.5578
-1.1137
5.0835
-0.101
0.0509
0.1241
0.0014
0.1072
0.1898
-0.4465
0.1489
-0.0062
0.3306
-0.0367
-0.0023
0.2854
0.0073
0.2881
14.7515
31.8305
58.2535
3
5.7523
4.2417
-3.1778
3.2647
-2.0745
2.4053
-0.1556
-0.2591
-0.0407
0.0074
-0.1792
0.0918
0.2443
-0.0404
0.3348
0.462
-0.0246
-0.0008
0.5009
-0.0452
0.1655
21.9391
34.473
42.6865
4
3.6307
-1.5609
0.5908
5.9103
-0.6465
0.129
0.2374
-0.0072
-0.381
-0.1826
-0.1977
-0.0757
0.0321
-0.0107
-0.0397
0.2704
0.022
-0.0141
0.246
0.0076
0.0525
25.5645
70.143
28.7848
5
7.5185
5.7969
0.6111
7.0408
0.759
0.098
-0.2798
0.0205
0.6113
-0.4407
0.2018
0.6054
-0.0165
0.0921
0.0779
0.3964
0.0199
-0.0162
0.3479
0.0627
0.065
27.3953
42.2599
36.8353
6
4.3078
-1.9505
-0.9077
1.8128
1.7778
4.7744
0.0858
1.0446
0.2914
-0.4016
-0.0858
-0.1161
-0.0313
-0.3884
-0.0001
0.5358
-0.1091
0.0239
0.6971
0.0844
0.0218
8.253
20.6974
25.4652
7
4.7803
-0.635
1.0922
0.9991
0.0115
0.5012
0.0781
0.0359
0.0942
0.0412
-0.1079
-0.0411
0.0247
0.0342
0.0298
0.4005
0.0199
0.0357
0.3847
0.0648
0.0154
6.203
23.7236
-3.9536
8
2.434
1.135
-1.4118
4.3923
-2.4849
1.7784
-0.0523
0.1773
-0.0461
-0.1253
0.289
0.1922
0.1051
-0.2589
-0.2367
0.3442
-0.024
-0.0487
0.404
0.0103
0.346
7.6533
8.7337
-18.2622
9
2.9195
-1.422
0.8572
2.3614
-0.7508
1.8456
-0.2265
0.1861
-0.0138
-0.0859
-0.0197
-0.3703
-0.248
-0.3493
0.2463
0.4419
0.0123
0.0083
0.4598
0.0087
0.1195
23.719
9.1702
-1.8937
10
5.323
2.2132
0.1119
7.2137
-0.176
0.1102
0.1576
-0.054
0.1202
0.3789
-0.1589
-0.5612
0.0224
-0.1545
0.0012
0.2431
-0.0258
-0.029
0.2601
0.0429
0.0733
26.4169
-25.3341
10.9594
11
5.1603
-4.5216
-0.3071
4.1858
-0.0543
0.5131
-0.1028
-0.0968
-0.3442
0.1829
0.118
0.2812
-0.0971
-0.0484
-0.0152
0.1793
-0.0408
0.0061
0.1747
0.0286
0.2504
28.9956
2.2766
3.7756
12
3.5635
-2.042
0.334
2.635
0.4754
0.7778
-0.1746
-0.2733
0.0019
0.3289
0.1013
0.1485
-0.0814
-0.1154
0.0733
0.3134
-0.0085
0.0226
0.3092
0.0366
0.1549
9.5028
24.7118
14.1241
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
ALL
A
23 - 68
2
X-RAY DIFFRACTION
2
ALL
A
69 - 95
3
X-RAY DIFFRACTION
3
ALL
A
96 - 133
4
X-RAY DIFFRACTION
4
ALL
A
134 - 223
5
X-RAY DIFFRACTION
5
ALL
A
224 - 261
6
X-RAY DIFFRACTION
6
ALL
A
262 - 280
7
X-RAY DIFFRACTION
7
ALL
B
23 - 82
8
X-RAY DIFFRACTION
8
ALL
B
83 - 98
9
X-RAY DIFFRACTION
9
ALL
B
99 - 133
10
X-RAY DIFFRACTION
10
ALL
B
134 - 222
11
X-RAY DIFFRACTION
11
ALL
B
223 - 262
12
X-RAY DIFFRACTION
12
ALL
B
263 - 280
+
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