Resolution: 1.8→18.43 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.942 / SU B: 6.477 / SU ML: 0.104 / Cross valid method: THROUGHOUT / ESU R: 0.126 / ESU R Free: 0.137 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25131
1082
5.1 %
RANDOM
Rwork
0.18671
-
-
-
obs
0.18978
19956
98.02 %
-
all
-
19956
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 36.411 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.11 Å2
-0.56 Å2
0 Å2
2-
-
-1.11 Å2
0 Å2
3-
-
-
1.67 Å2
Refinement step
Cycle: LAST / Resolution: 1.8→18.43 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1582
0
0
153
1735
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.022
1610
X-RAY DIFFRACTION
r_angle_refined_deg
1.498
1.998
2178
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.05
5
197
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.101
24.384
73
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.146
15
306
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
21.355
15
11
X-RAY DIFFRACTION
r_chiral_restr
0.104
0.2
253
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
1187
X-RAY DIFFRACTION
r_nbd_refined
0.224
0.2
833
X-RAY DIFFRACTION
r_nbtor_refined
0.304
0.2
1150
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.142
0.2
121
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.165
0.2
40
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.19
0.2
13
X-RAY DIFFRACTION
r_mcbond_it
1.848
3
1026
X-RAY DIFFRACTION
r_mcangle_it
2.427
4
1605
X-RAY DIFFRACTION
r_scbond_it
3.81
5
657
X-RAY DIFFRACTION
r_scangle_it
4.938
7
573
LS refinement shell
Resolution: 1.8→1.846 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.436
75
-
Rwork
0.327
1278
-
obs
-
-
86.45 %
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
8.6385
1.5006
9.7956
4.4819
7.2105
18.2971
-0.012
-0.1979
-0.1721
0.4945
-0.3451
0.3511
0.2039
-0.2384
0.357
0.0903
-0.0299
0.0487
0.1129
-0.0398
0.0037
-2.3775
37.6787
13.7681
2
23.5527
-7.5618
-2.6591
2.4379
0.4153
19.2634
-0.2153
-0.1313
-0.306
0.359
0.3447
0.1897
1.6252
0.7171
-0.1294
0.2775
-0.0407
0.0071
0.1837
-0.0238
-0.1541
2.4703
32.5612
19.6182
3
2.4744
-0.3225
0.1247
3.4411
0.4688
8.1601
0.0331
-0.5239
-0.1919
0.3237
-0.0054
-0.2564
0.0377
0.1128
-0.0277
0.0682
0.0266
0.011
0.1084
0.0399
0.032
4.0122
28.9172
9.4923
4
17.6244
1.3494
-2.2795
18.7804
-3.8993
4.2003
-0.1021
-0.1229
-0.882
-0.002
0.2819
0.2057
0.6166
-0.1542
-0.1798
0.1314
0.0475
0.0218
0.0138
0.0202
0.0909
4.0919
22.2497
0.2863
5
9.4348
-3.3845
4.627
18.2976
-3.821
2.5426
-0.2165
0.261
-0.2906
-0.3862
0.3089
-0.0622
0.0023
0.1061
-0.0924
0.1002
-0.0396
0.0642
0.1291
-0.0651
-0.0152
5.1975
26.3465
-9.8895
6
7.7357
0.8838
-2.6588
0.1754
-0.7816
3.9819
-0.0036
0.6852
0.2114
-0.1882
0.176
0.159
0.0747
-0.2846
-0.1724
0.0838
-0.0226
0.0382
0.0605
0.0119
0.0952
-6.1736
31.4222
-6.1388
7
7.0307
1.269
3.6174
1.1561
3.8304
12.7523
-0.1208
-0.3416
0.7947
-0.1217
-0.106
0.0919
-0.1214
-0.6165
0.2268
0.0422
-0.0184
0.041
0.1043
0.0072
0.1836
-11.4256
30.0148
4.766
8
18.7516
-2.8053
-5.6435
11.3307
4.2636
2.77
0.1095
-1.2982
-1.2319
0.2527
-0.4362
0.164
0.3333
-0.0162
0.3266
0.0671
-0.051
0.0348
0.1561
0.1411
0.0473
-7.258
24.684
11.5714
9
16.9274
1.763
-5.0162
2.7109
-5.8642
12.7772
-0.4556
0.2953
-1.052
-0.9533
-0.0021
-0.1681
1.3255
-0.6984
0.4577
0.1693
-0.0535
0.0975
-0.051
-0.0024
0.2302
-6.6589
19.4237
-0.2041
10
3.2883
0.5214
-1.1934
4.3891
0.1629
2.0253
-0.1014
0.008
-0.0958
-0.1104
0.0473
-0.0097
0.0338
-0.0481
0.0541
0.0614
0.0019
0.0219
0.1145
0.0066
0.049
-2.2493
31.3534
-0.1996
11
3.6662
-2.0157
-4.7724
16.6391
8.3508
8.3242
0.3885
-0.0023
0.097
-0.3553
-0.3033
0.3412
-0.3949
-0.1915
-0.0853
0.0957
0.0432
0.0131
0.0767
-0.0634
0.096
-2.9457
42.0625
7.5246
12
3.5154
0.6319
-1.2286
3.1877
0.4504
4.5019
-0.2079
0.117
0.2137
-0.0916
-0.0101
-0.2247
-0.3866
0.2697
0.218
0.0917
-0.0077
-0.0462
0.094
-0.0023
0.0718
12.0077
50.9198
3.1464
13
4.7162
2.5191
-8.5316
6.3805
-2.1583
22.618
-0.383
-0.221
-0.5375
0.2445
-0.0787
-1.0473
-0.6896
1.4788
0.4616
-0.0072
-0.0802
-0.0876
0.1342
0.0016
0.188
21.591
48.2503
3.1197
14
1.165
0.0307
-0.6207
3.3993
1.8899
4.0672
-0.0693
-0.2604
-0.1412
0.1998
-0.0441
-0.2867
-0.0302
0.1392
0.1135
0.0622
0.0331
-0.0266
0.0978
0.0223
0.0887
11.6975
36.4875
5.8711
15
11.0972
-1.1195
-2.5838
3.5527
1.2728
2.8885
-0.3474
0.6491
-0.5111
-0.6801
0.0901
-0.1923
0.6173
-0.0033
0.2573
0.1434
-0.016
0.0957
0.0437
-0.0335
0.0693
12.1726
27.5015
-12.175
16
7.8355
3.8629
-2.6313
12.0032
6.9905
7.6852
-0.0114
0.475
0.2104
-0.752
0.163
-0.4058
-0.4099
-0.3067
-0.1516
0.1247
-0.0141
0.0273
0.0914
0.0079
0.0452
9.3386
36.3297
-11.8246
17
2.8214
0.989
1.226
3.0003
2.3989
2.9138
-0.1889
-0.1444
0.2863
-0.0741
-0.0772
0.097
-0.1481
-0.1086
0.2662
0.0792
0.0087
-0.0292
0.0825
-0.0097
0.0948
3.0691
45.4878
-1.1909
18
14.9092
-8.3367
2.2368
4.6637
-1.1269
7.6798
-0.3575
0.3121
2.3636
0.0067
-0.0756
-1.0878
-0.7116
-0.0894
0.4331
0.0598
-0.0432
-0.1173
-0.0344
0.0515
0.3511
4.2364
56.1385
-6.2849
19
7.2927
-4.1753
2.499
7.8055
-4.9838
4.3931
-0.0852
0.3416
0.0739
-0.2416
-0.028
-0.323
0.143
0.2535
0.1132
0.0516
-0.0136
0.0104
0.0835
-0.0136
0.078
12.8964
43.0507
-3.8759
20
25.5029
-5.9968
-7.7283
28.0235
1.8571
9.034
-0.1063
-0.5273
-0.8936
0.3069
0.2216
-0.6972
0.5837
0.5487
-0.1153
-0.0263
0.0427
-0.0899
0.0759
0.0885
0.1529
19.8927
37.3648
3.2436
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Label asym-ID
Auth seq-ID
Label seq-ID
1
X-RAY DIFFRACTION
1
A
A
264 - 272
7 - 15
2
X-RAY DIFFRACTION
2
A
A
273 - 279
16 - 22
3
X-RAY DIFFRACTION
3
A
A
280 - 289
23 - 32
4
X-RAY DIFFRACTION
4
A
A
290 - 295
33 - 38
5
X-RAY DIFFRACTION
5
A
A
296 - 302
39 - 45
6
X-RAY DIFFRACTION
6
A
A
303 - 312
46 - 55
7
X-RAY DIFFRACTION
7
A
A
313 - 317
56 - 60
8
X-RAY DIFFRACTION
8
A
A
318 - 327
61 - 70
9
X-RAY DIFFRACTION
9
A
A
328 - 334
71 - 77
10
X-RAY DIFFRACTION
10
A
A
335 - 347
78 - 90
11
X-RAY DIFFRACTION
11
A
A
348 - 352
91 - 95
12
X-RAY DIFFRACTION
12
A
A
353 - 372
96 - 115
13
X-RAY DIFFRACTION
13
A
A
373 - 382
116 - 125
14
X-RAY DIFFRACTION
14
A
A
383 - 405
126 - 148
15
X-RAY DIFFRACTION
15
A
A
406 - 411
149 - 154
16
X-RAY DIFFRACTION
16
A
A
412 - 417
155 - 160
17
X-RAY DIFFRACTION
17
A
A
418 - 431
161 - 174
18
X-RAY DIFFRACTION
18
A
A
432 - 443
175 - 186
19
X-RAY DIFFRACTION
19
A
A
444 - 454
187 - 197
20
X-RAY DIFFRACTION
20
A
A
455 - 459
198 - 202
+
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