Resolution: 2.9→50 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.915 / SU B: 22.144 / SU ML: 0.22 / Cross valid method: THROUGHOUT / σ(F): 3 / σ(I): 3 / ESU R: 0.911 / ESU R Free: 0.314 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22233
2818
5.1 %
RANDOM
Rwork
0.18628
-
-
-
all
0.18813
55698
-
-
obs
0.18813
52723
99.58 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 45.586 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.7 Å2
0 Å2
0 Å2
2-
-
-2.96 Å2
0 Å2
3-
-
-
3.67 Å2
Refinement step
Cycle: LAST / Resolution: 2.9→50 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
11480
0
118
464
12062
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.008
0.02
11907
X-RAY DIFFRACTION
r_angle_refined_deg
1.281
1.964
16189
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.043
5
1491
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.807
23.911
496
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
18.748
15
1881
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.854
15
58
X-RAY DIFFRACTION
r_chiral_restr
0.088
0.2
1768
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.021
9048
LS refinement shell
Resolution: 2.899→2.974 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.397
203
-
Rwork
0.303
3559
-
obs
-
2818
97.69 %
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
2.279
0.5143
-0.6446
2.8925
0.0585
2.0647
-0.1798
0.2175
0.0559
-0.043
0.1802
-0.6613
-0.1006
0.4135
-0.0004
0.0396
-0.0456
-0.0545
0.1495
-0.0424
0.3236
-11.1158
37.8067
34.0202
2
1.5794
-0.818
-0.5057
3.9326
1.2305
1.7985
-0.1006
0.0784
-0.0725
0.0648
0.1075
-0.2843
0.0405
0.1402
-0.0069
0.0314
-0.0163
-0.0192
0.0551
-0.0405
0.1147
-20.6251
31.2037
38.6926
3
9.6584
4.315
11.6671
1.9372
5.2167
14.1031
-0.0226
0.9869
-0.5834
-0.0831
0.4997
-0.2326
-0.2819
1.156
-0.477
1.1702
-0.0111
0.674
1.1578
-0.19
2.562
-13.3583
11.0038
37.0055
4
1.1757
1.2924
-0.3146
4.4652
-0.4401
0.1805
-0.0163
-0.007
0.0238
-0.0266
0.0863
-0.1897
0.0617
-0.0251
-0.0699
0.0538
0.006
-0.0572
0.0431
-0.019
0.0969
-31.0793
18.9762
36.4394
5
3.3469
0.3482
-1.436
8.8518
4.7598
3.3636
0.0949
-0.6907
0.9833
1.1442
0.4783
-0.1696
0.508
0.5537
-0.5732
0.7917
0.1079
-0.0212
0.8013
-0.0956
0.5744
-45.9207
23.7988
51.9956
6
0.9086
0.3397
0.0331
1.2426
-0.3477
0.4663
0.0099
-0.1245
0.0502
0.1524
0.0285
0.0503
0.0232
0.0392
-0.0384
0.1246
-0.0131
-0.0625
0.0572
0.0019
0.0642
-46.7084
0.2575
47.2476
7
2.4105
-0.9815
0.2109
2.099
0.3027
2.2986
0.0036
0.1894
0.0076
-0.2747
-0.087
0.021
-0.0628
-0.0208
0.0835
0.1821
-0.0294
-0.0324
0.1539
-0.0326
0.0202
-48.5087
-18.6032
18.5036
8
1.0382
-0.4003
-0.1079
1.6534
-0.039
1.0547
-0.0179
0.02
0.0956
0.0624
0.0684
0.2251
-0.0083
-0.1088
-0.0504
0.0639
-0.0227
-0.0253
0.0475
0.019
0.081
-57.9881
3.6543
39.2947
9
0.6932
-0.6973
0.7211
1.3545
-0.3801
2.2775
-0.0239
-0.1094
-0.1677
0.0385
0.0822
-0.0383
-0.1399
-0.1874
-0.0583
0.115
0.0083
-0.0359
0.1084
0.0294
0.1468
-46.6507
-23.6618
40.283
10
1.0109
0.1915
-0.0591
0.4259
0.0585
0.1264
0.0461
0.0209
0.0588
-0.063
-0.0405
0.2205
0.0259
-0.0345
-0.0056
0.1254
0.0064
-0.0556
0.0924
-0.0103
0.1296
-54.5405
-6.7273
38.446
11
1.1701
-1.6906
-1.4898
2.4722
2.2506
4.462
0.061
0.0161
-0.0502
-0.0517
0.1422
-0.024
1.1869
0.9392
-0.2033
0.6561
0.2948
-0.0303
1.0496
-0.2387
0.5905
-21.1224
22.1518
-3.0067
12
1.9258
0.2068
0.6494
2.1272
1.4434
4.6986
-0.2043
0.0718
0.0793
-0.2039
0.2193
-0.3844
-0.2525
1.3
-0.015
0.1581
-0.0869
0.0682
0.4823
0.0102
0.108
-24.4089
36.8904
0.5542
13
21.5031
-0.9363
-5.2057
0.0939
0.1769
1.3087
1.7088
2.2226
1.4868
-0.0084
-0.8861
-0.1016
-0.6662
-0.2677
-0.8227
1.6694
-0.2375
0.0053
1.8065
0.3038
0.8065
-34.064
45.003
-18.9263
14
1.2998
-0.5261
1.135
1.2869
1.5821
6.9043
0.0049
-0.038
0.0028
0.066
-0.0192
-0.1199
0.344
0.3502
0.0143
0.1331
-0.0365
0.0637
0.1761
0.0058
0.0779
-33.1028
34.2707
5.9568
15
12.9961
6.4678
-19.8185
3.3217
-9.977
30.3496
1.8512
1.4942
0.1491
1.3697
-0.8086
-0.1671
-4.3392
-1.6801
-1.0426
0.7741
0.4826
0.4608
3.6852
-0.1355
2.4812
-29.3047
54.4634
15.7116
16
1.4235
-1.1252
-0.7283
2.0599
1.4505
1.0397
-0.0373
0.0818
0.0976
-0.2163
0.0445
-0.033
-0.1916
0.0652
-0.0072
0.1342
-0.0471
-0.0605
0.0886
0.004
0.0434
-42.8329
41.1516
15.4995
17
4.0953
5.4543
9.2679
7.3
12.3998
21.0653
-0.2889
-0.2365
0.3496
-0.2943
-0.5296
0.5034
-0.4668
-0.795
0.8185
0.6308
-0.0161
0.0586
0.9184
-0.0006
0.6763
-61.5585
39.5605
7.7603
18
1.3818
0.6326
0.3519
1.367
0.346
1.0217
-0.0435
-0.0144
0.2391
-0.0676
-0.0828
0.1969
-0.0487
-0.1122
0.1262
0.0463
0.0409
-0.0737
0.0493
-0.0536
0.154
-61.2052
51.9675
38.0696
19
1.3473
-0.471
1.0084
2.9616
1.4459
3.554
-0.2971
-0.2458
0.6566
-0.2125
-0.0989
0.3014
-0.2465
-0.1294
0.396
0.1209
0.0973
-0.2399
0.0831
-0.1853
0.5547
-61.5461
72.1111
42.4462
20
1.3065
0.9897
0.7805
1.1047
0.1436
1.0342
-0.0653
-0.1021
0.3294
-0.0531
-0.0391
0.3363
-0.0381
-0.1234
0.1045
0.0299
0.0285
-0.0794
0.059
-0.0669
0.2521
-65.5556
54.3574
37.3566
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
48 - 170
2
X-RAY DIFFRACTION
2
A
171 - 233
3
X-RAY DIFFRACTION
3
A
234 - 264
4
X-RAY DIFFRACTION
4
A
265 - 367
5
X-RAY DIFFRACTION
5
A
368 - 384
6
X-RAY DIFFRACTION
6
A
385 - 462
7
X-RAY DIFFRACTION
7
A
463 - 547
8
X-RAY DIFFRACTION
8
A
548 - 662
9
X-RAY DIFFRACTION
9
A
663 - 723
10
X-RAY DIFFRACTION
10
A
724 - 822
11
X-RAY DIFFRACTION
11
B
51 - 89
12
X-RAY DIFFRACTION
12
B
90 - 170
13
X-RAY DIFFRACTION
13
B
171 - 183
14
X-RAY DIFFRACTION
14
B
184 - 233
15
X-RAY DIFFRACTION
15
B
234 - 265
16
X-RAY DIFFRACTION
16
B
266 - 367
17
X-RAY DIFFRACTION
17
B
368 - 383
18
X-RAY DIFFRACTION
18
B
384 - 661
19
X-RAY DIFFRACTION
19
B
662 - 723
20
X-RAY DIFFRACTION
20
B
724 - 822
+
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