Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.94→57.62 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.944 / SU B: 6.772 / SU ML: 0.1 / Cross valid method: THROUGHOUT / ESU R: 0.163 / ESU R Free: 0.149 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22164
1033
4.8 %
RANDOM
Rwork
0.17783
-
-
-
obs
0.17995
20397
99.95 %
-
Solvent computation
Ion probe radii: 0.7 Å / Shrinkage radii: 0.7 Å / VDW probe radii: 1 Å / Solvent model: MASK
Displacement parameters
Biso mean: 29.793 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.32 Å2
-0 Å2
0 Å2
2-
-
1.13 Å2
-0 Å2
3-
-
-
0.19 Å2
Refinement step
Cycle: LAST / Resolution: 1.94→57.62 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2124
0
46
192
2362
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.013
0.018
2232
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
2126
X-RAY DIFFRACTION
r_angle_refined_deg
1.406
1.842
3032
X-RAY DIFFRACTION
r_angle_other_deg
0.5
1.598
4927
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.953
5.116
258
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.755
10
394
X-RAY DIFFRACTION
r_chiral_restr
0.07
0.2
316
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
2502
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
492
X-RAY DIFFRACTION
r_mcbond_it
3.301
1.552
1014
X-RAY DIFFRACTION
r_mcbond_other
3.277
1.551
1014
X-RAY DIFFRACTION
r_mcangle_it
3.846
2.756
1264
X-RAY DIFFRACTION
r_mcangle_other
3.844
2.761
1265
X-RAY DIFFRACTION
r_scbond_it
6.299
2.138
1218
X-RAY DIFFRACTION
r_scbond_other
6.298
2.14
1219
X-RAY DIFFRACTION
r_scangle_other
8.834
3.652
1767
X-RAY DIFFRACTION
r_long_range_B_refined
10.62
18.42
2617
X-RAY DIFFRACTION
r_long_range_B_other
10.642
17.47
2558
LS refinement shell
Resolution: 1.94→1.99 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.276
65
-
Rwork
0.235
1517
-
obs
-
-
99.87 %
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
6.3652
-5.3064
-2.3587
5.421
1.9466
2.749
0.2145
0.0427
0.1906
-0.2131
-0.1037
-0.1073
-0.0169
0.009
-0.1109
0.0736
-0.017
0.0085
0.0236
-0.0156
0.0576
31.314
4.23
-8.334
2
4.7642
1.2664
-1.6339
9.5497
-4.3886
3.3218
-0.0681
0.2987
0.4521
0.2527
0.1409
0.1834
-0.4922
-0.0808
-0.0729
0.1589
-0.0228
-0.0422
0.1181
-0.0147
0.1116
11.722
11.8
-2.292
3
6.699
-1.3453
-4.8972
1.1418
0.7636
5.0883
-0.0351
-0.5068
-0.0579
0.0947
0.0039
-0.0085
0.2008
0.2944
0.0313
0.083
-0.0245
-0.0246
0.0705
0.0036
0.0334
24.308
-5.874
0.915
4
4.4835
-2.5683
-1.3663
2.7219
1.0466
0.7917
0.0587
0.0598
0.186
-0.0413
-0.0473
-0.0299
-0.0131
-0.0703
-0.0114
0.0422
0.0015
-0.0143
0.0194
-0.0048
0.0406
22.013
3.09
-7.053
5
5.9052
-5.7477
-1.1559
9.1742
1.8557
1.8412
0.1079
0.2201
-0.1515
-0.2376
-0.1945
0.4097
-0.0515
-0.2623
0.0866
0.0614
-0.0191
-0.0228
0.0524
0.0023
0.0396
16.788
-3.767
-9.094
6
11.0756
-5.8615
-3.3469
7.3009
2.9296
3.0269
0.0851
-0.032
-0.2424
-0.146
-0.1427
0.4093
0.0452
-0.2878
0.0577
0.1074
-0.0594
-0.0304
0.0728
0.0088
0.0448
12.447
-9.015
-2.736
7
9.5095
-9.2266
-0.9
12.6224
0.1022
5.0292
0.2278
0.3976
0.2624
-0.1452
-0.3825
-0.5892
-0.0077
0.1752
0.1547
0.0704
-0.0117
-0.0183
0.0351
0.0141
0.1257
30.392
24.709
16.397
8
12.0733
5.5047
0.1271
7.5271
-0.3082
0.0309
0.3225
-0.6559
-0.0794
0.2632
-0.281
0.366
0.0072
-0.0064
-0.0415
0.1032
-0.0423
-0.0146
0.073
-0.0117
0.0857
14.8
37.471
17.777
9
4.082
-4.6592
2.1328
8.4336
-3.6598
4.0234
-0.0442
-0.1457
0.1342
0.2557
0.1639
0.3118
-0.2552
-0.0562
-0.1197
0.066
-0.0091
0.0382
0.0315
0.0032
0.0983
8.398
23.096
25.114
10
7.1161
-0.7176
-1.6173
9.2327
0.9875
5.745
-0.254
-0.3466
-0.2893
0.3183
0.1269
0.217
0.1866
-0.1931
0.1271
0.0528
0.0245
0.0115
0.0395
0.0121
0.0198
17.034
9.916
25.994
11
8.1053
-1.8547
0.5814
3.2163
-0.0755
0.0507
-0.0242
-0.4285
0.0915
0.0504
0.0324
-0.3427
0.0183
-0.012
-0.0081
0.0986
0.0156
-0.0182
0.1016
0.0002
0.0915
31.454
13.384
19.059
12
3.7047
-2.8373
-0.9313
4.6026
1.5869
2.8153
0.0879
-0.0915
0.2134
-0.0047
0.0889
-0.2502
-0.215
0.1904
-0.1767
0.0437
-0.0288
-0.0062
0.0223
0.0057
0.0758
23.009
21.193
16.685
13
1.9497
-3.5214
-0.4015
8.4748
1.0738
0.5122
0.0606
0.0773
-0.0496
-0.0503
-0.0321
0.3294
-0.0158
-0.0367
-0.0285
0.0566
-0.0195
0.0068
0.0389
0.0211
0.0688
16.256
18.737
13.491
14
14.3489
-8.9436
-0.1027
9.4801
1.0162
2.534
0.0985
0.0854
0.0733
-0.1418
-0.037
0.3671
-0.1637
-0.2675
-0.0615
0.0815
-0.0137
0.0065
0.055
0.028
0.0659
8.141
14.01
18.6
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
42 - 51
2
X-RAY DIFFRACTION
2
A
52 - 68
3
X-RAY DIFFRACTION
3
A
69 - 96
4
X-RAY DIFFRACTION
4
A
97 - 121
5
X-RAY DIFFRACTION
5
A
122 - 139
6
X-RAY DIFFRACTION
6
A
140 - 168
7
X-RAY DIFFRACTION
7
B
42 - 51
8
X-RAY DIFFRACTION
8
B
52 - 60
9
X-RAY DIFFRACTION
9
B
61 - 75
10
X-RAY DIFFRACTION
10
B
76 - 83
11
X-RAY DIFFRACTION
11
B
84 - 96
12
X-RAY DIFFRACTION
12
B
97 - 116
13
X-RAY DIFFRACTION
13
B
117 - 144
14
X-RAY DIFFRACTION
14
B
145 - 168
+
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