Resolution: 1.84→33.28 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.935 / SU B: 6.96 / SU ML: 0.097 / Cross valid method: THROUGHOUT / σ(F): 5 / ESU R Free: 0.139 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.224
1731
5 %
RANDOM
Rwork
0.19947
-
-
-
all
0.20076
35702
-
-
obs
0.20076
32704
97.81 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 20.695 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.07 Å2
0 Å2
0 Å2
2-
-
-0.21 Å2
0 Å2
3-
-
-
0.14 Å2
Refinement step
Cycle: LAST / Resolution: 1.84→33.28 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2841
0
54
576
3471
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.008
0.022
3027
X-RAY DIFFRACTION
r_angle_refined_deg
1.066
1.967
4132
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.517
5
381
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
28.17
22.941
119
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.946
15
499
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.109
15
23
X-RAY DIFFRACTION
r_chiral_restr
0.075
0.2
495
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.021
2240
X-RAY DIFFRACTION
r_mcbond_it
0.337
1.5
1886
X-RAY DIFFRACTION
r_mcangle_it
0.629
2
3100
X-RAY DIFFRACTION
r_scbond_it
1.083
3
1141
X-RAY DIFFRACTION
r_scangle_it
1.815
4.5
1032
LS refinement shell
Resolution: 1.838→1.886 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.337
124
-
Rwork
0.331
2289
-
obs
-
-
94.93 %
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
7.9783
0.5173
5.4117
3.718
-3.3268
7.2118
0.3234
0.959
0.2379
-0.6309
-0.4103
-0.358
0.5224
0.7973
0.087
0.1452
0.1043
0.0762
0.1828
0.0885
0.0993
-13.082
8.266
-24.306
2
7.1453
-3.63
-3.4937
7.1437
-2.3045
5.2396
0.1161
0.0309
-0.4838
-0.7577
-1.1608
-0.9159
0.7573
1.026
1.0447
0.1527
0.1677
0.1044
0.2697
0.1753
0.2576
-5.203
0.192
-16.367
3
2.0462
-0.7365
0.6684
2.9855
-0.56
0.9964
-0.0375
0.1076
-0.0125
-0.0397
-0.0957
0.0533
-0.0589
-0.0129
0.1331
0.0378
-0.03
0.0139
0.0707
-0.0041
0.0661
-18.185
5.909
-12.338
4
3.0015
0.3181
0.726
1.0139
-0.4535
0.8459
0.0452
-0.2119
0.0391
0.2103
-0.0203
-0.0444
-0.0509
-0.0573
-0.0249
0.1044
-0.0016
-0.0166
0.074
-0.0187
0.1023
-16.862
3.335
3.865
5
2.1754
2.3092
0.1384
2.6971
0.3753
0.7199
0.0652
-0.1649
-0.1548
0.084
-0.0529
-0.188
0.0024
-0.0642
-0.0124
0.0782
0.0088
-0.0231
0.0578
-0.0057
0.1452
-15.468
-5.618
3.146
6
1.2878
-0.0569
0.5259
2.608
-0.8185
0.9453
-0.1106
0.0396
0.0234
-0.1094
-0.0044
-0.2844
-0.0662
0.071
0.115
0.0844
-0.0055
0.0008
0.0529
0.0129
0.1161
-9.909
0.514
-3.519
7
1.2529
-1.7157
0.7491
4.6093
-2.109
1.2411
-0.0587
0.1222
0.0267
0.1161
-0.1037
-0.3381
-0.1156
0.1143
0.1624
0.0826
0.0006
-0.0025
0.0576
0.0203
0.1207
-13.436
4.965
-11.667
8
6.9313
-4.6448
3.4461
9.6592
-4.5639
13.1981
-0.1257
0.3085
0.2224
0.2011
0.172
0.3337
-0.6135
-0.7418
-0.0462
0.0904
0.0078
0.0059
0.1605
0.0623
0.1175
-26.824
20.578
-23.795
9
3.422
-3.1616
1.488
3.6466
-1.9523
1.2885
0.0185
0.2203
-0.2601
-0.0709
-0.0693
-0.2835
0.0833
0.058
0.0508
0.0838
0.0112
0.0374
0.0757
-0.0308
0.1813
-14.279
-8.632
-13.408
10
2.32
-2.1884
-0.3532
8.0595
2.0475
0.9462
0.0861
0.1961
-0.0085
-0.0456
-0.1498
-0.114
-0.0683
-0.0506
0.0637
0.0801
-0.0166
0.0072
0.091
0.0032
0.1088
-23.984
-0.129
-10.266
11
4.5804
-1.7675
-4.282
4.1394
1.7238
7.7495
0.3597
0.3758
0.1133
-0.3557
-0.1364
0.0427
-0.4819
-0.5608
-0.2233
0.1189
0.0719
-0.0307
0.1101
-0.0141
0.0286
-41.016
-6.992
-27.463
12
2.4656
-2.0893
1.5674
14.8187
-0.6898
0.5683
0.1995
0.2894
0.0842
-0.9046
-0.27
0.6168
-0.0721
-0.0461
0.0705
0.115
0.0846
0.0025
0.2575
0.0217
0.1121
-50.291
1.737
-20.145
13
2.1465
-1.373
-1.1314
2.8515
0.5752
0.5468
0.1688
0.1443
0.2495
-0.2893
-0.1008
-0.2092
-0.1053
0.0207
-0.068
0.1056
0.0038
-0.006
0.0754
0.017
0.1037
-37.821
-1.089
-17.647
14
1.0288
0.3039
-0.6073
2.0482
0.6912
0.9255
0.0461
-0.0863
-0.0436
0.1351
-0.0005
0.018
0.0723
0.0099
-0.0456
0.0822
0.0003
-0.0149
0.068
0.0125
0.1248
-37.296
-8.225
-3.626
15
1.5131
1.9113
-3.1304
4.5862
-4.0754
3.8852
0.2649
-0.2636
-0.097
0.4966
-0.2941
-0.0061
-0.0397
0.0642
0.0292
0.1288
-0.0272
0.0066
0.0964
0.0319
0.1818
-48.805
-10.882
4.777
16
2.4352
2.0941
0.4107
1.755
0.8223
1.4841
0.0618
-0.2437
0.1901
0.0221
-0.0518
0.1601
-0.2308
-0.0318
-0.01
0.1211
-0.0129
0.0199
0.0669
0.0028
0.1439
-43.514
2.994
1.174
17
1.2847
0.0577
-0.7959
2.8909
0.7283
1.1067
0.127
0.0479
0.0386
0.0007
-0.0841
0.2246
-0.0682
-0.1631
-0.043
0.08
0.0145
-0.0052
0.0537
-0.0078
0.1185
-47.461
-1.776
-8.568
18
7.6018
-2.2316
-4.6613
8.9259
2.9053
7.7118
-0.1235
-0.1033
-0.2676
-0.0761
0.0463
-0.5338
0.8068
0.6581
0.0772
0.1866
0.082
-0.0035
0.1169
-0.0389
0.1104
-29.408
-21.246
-24.343
19
1.5765
-2.065
-0.4129
5.3163
1.0787
0.8952
0.016
0.1458
0.1621
0.0042
-0.0158
0.0644
-0.0939
0.0006
-0.0002
0.1105
-0.0018
0.0137
0.051
0.0264
0.0851
-40.532
7.154
-15.506
20
1.9998
-2.7843
0.3072
7.5304
-0.711
0.7289
0.1069
0.0645
-0.0463
-0.072
-0.1449
0.0508
0.0315
0.0573
0.038
0.0754
-0.0204
0.0062
0.0759
0.0001
0.1005
-31.702
-4.708
-9.825
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
21 - 36
2
X-RAY DIFFRACTION
2
A
37 - 46
3
X-RAY DIFFRACTION
3
A
48 - 67
4
X-RAY DIFFRACTION
4
A
68 - 99
5
X-RAY DIFFRACTION
5
A
100 - 120
6
X-RAY DIFFRACTION
6
A
121 - 141
7
X-RAY DIFFRACTION
7
A
142 - 155
8
X-RAY DIFFRACTION
8
A
156 - 165
9
X-RAY DIFFRACTION
9
A
166 - 186
10
X-RAY DIFFRACTION
10
A
187 - 206
11
X-RAY DIFFRACTION
11
B
21 - 37
12
X-RAY DIFFRACTION
12
B
38 - 47
13
X-RAY DIFFRACTION
13
B
48 - 60
14
X-RAY DIFFRACTION
14
B
61 - 84
15
X-RAY DIFFRACTION
15
B
85 - 99
16
X-RAY DIFFRACTION
16
B
100 - 120
17
X-RAY DIFFRACTION
17
B
121 - 151
18
X-RAY DIFFRACTION
18
B
152 - 164
19
X-RAY DIFFRACTION
19
B
165 - 187
20
X-RAY DIFFRACTION
20
B
188 - 209
+
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