Resolution: 1.9→39.403 Å / SU ML: 0.28 / Isotropic thermal model: isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 21.41 / Stereochemistry target values: ML Details: AUTHORS DO NOT OBSERVE RESIDUES 295-514 (THE ALPHA-HELICAL DOMAIN) IN THE CRYSTAL STRUCTURE. THEY SUSPECT LIMITED PROTEOLYSIS DURING CRYSTALLISATION
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.218
3430
5.07 %
RANDOM
Rwork
0.1807
-
-
-
all
0.1826
67702
-
-
obs
0.1826
67702
95.75 %
-
Solvent computation
Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 38.725 Å2 / ksol: 0.319 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
3.2102 Å2
-0 Å2
0.7326 Å2
2-
-
-5.395 Å2
-0 Å2
3-
-
-
2.1848 Å2
Refinement step
Cycle: LAST / Resolution: 1.9→39.403 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6144
0
0
564
6708
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.005
6330
X-RAY DIFFRACTION
f_angle_d
0.894
8521
X-RAY DIFFRACTION
f_dihedral_angle_d
13.675
2481
X-RAY DIFFRACTION
f_chiral_restr
0.066
897
X-RAY DIFFRACTION
f_plane_restr
0.003
1110
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.9-1.9679
0.3327
324
0.2768
6122
X-RAY DIFFRACTION
92
1.9679-2.0467
0.2703
329
0.2099
6122
X-RAY DIFFRACTION
91
2.0467-2.1399
0.2424
342
0.1951
6046
X-RAY DIFFRACTION
91
2.1399-2.2527
0.2275
319
0.181
6041
X-RAY DIFFRACTION
90
2.2527-2.3938
0.2452
326
0.1921
6446
X-RAY DIFFRACTION
96
2.3938-2.5786
0.2436
351
0.1913
6704
X-RAY DIFFRACTION
100
2.5786-2.838
0.2358
368
0.1836
6712
X-RAY DIFFRACTION
100
2.838-3.2485
0.2357
359
0.1881
6692
X-RAY DIFFRACTION
100
3.2485-4.0921
0.1906
354
0.1702
6707
X-RAY DIFFRACTION
99
4.0921-39.411
0.1795
358
0.1579
6680
X-RAY DIFFRACTION
98
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
1.4802
-0.0933
0.0377
1.9063
1.9581
2.233
0.2005
0.0632
0.3232
-0.2205
-0.1805
0.0463
-0.4488
-0.1276
-0.0402
0.3482
0.0373
0.0222
0.1016
-0.0005
0.123
21.5143
42.5769
11.9242
2
1.185
-0.838
-0.2756
2.3585
-0.7114
1.2037
-0.0631
-0.0983
0.1584
0.2554
-0.0283
-0.4127
-0.3195
0.0822
0.1063
0.2604
-0.02
-0.0982
0.1269
-0.0334
0.2031
33.766
18.2295
22.9778
3
1.2024
-0.2956
0.4079
1.8478
0.2042
1.992
-0.0581
0.1316
-0.0158
-0.289
-0.0393
0.4081
-0.3073
-0.3925
0.1045
0.2478
0.0692
-0.1494
0.2167
-0.0421
0.258
6.4709
21.108
8.0997
4
0.4831
-0.5033
-0.2664
0.6891
0.6892
1.1683
-0.0806
0.044
-0.1904
0.0309
-0.0928
-0.2003
0.3165
0.0525
0.0552
0.2502
0.0156
-0.058
0.1513
-0.0363
0.2642
31.129
4.8774
20.0642
5
1.1196
-1.6696
-0.2312
4.1312
-1.1616
1.4374
-0.3085
-0.3649
-0.3938
0.8783
0.2147
0.3951
0.2881
-0.2689
0.0921
0.2996
0.0701
0.0557
0.2217
0.0283
0.2583
16.499
5.8876
28.9678
6
1.6343
-1.2547
0.7304
1.3473
0.1209
2.5967
-0.0014
0.5181
-0.6061
-0.5106
0.0808
0.6083
0.138
-0.0043
-0.1158
0.3328
-0.0103
-0.029
0.2033
-0.0735
0.3055
14.4243
6.5466
10.1315
7
3.6236
0.9336
2.5438
0.3117
0.4601
2.7785
-0.1801
0.3346
-0.7023
-0.5747
0.0346
0.322
0.3266
-0.4935
0.097
0.315
-0.0856
-0.2001
0.3361
-0.0553
0.5542
-1.0828
9.4184
7.5843
8
2.3561
-0.738
-1.0657
1.2098
1.2952
3.8662
-0.1631
0.1389
-0.5197
0.3181
-0.0731
0.2503
0.7484
-0.3018
0.2435
0.2464
-0.0301
0.0655
0.1063
-0.021
0.2772
5.362
14.8661
45.662
9
1.862
-0.3195
0.839
1.393
0.1982
2.6569
-0.0045
0.1517
-0.0778
0.1985
0.0014
-0.1976
0.0517
0.4911
0.005
0.1169
0.021
-0.0334
0.2253
0.0009
0.1446
25.0729
35.0833
48.6969
10
1.1212
-0.3527
0.3177
2.2161
-0.17
1.9534
-0.0829
0.1259
-0.1513
-0.1037
0.0017
0.4128
0.062
-0.167
0.0701
0.0708
-0.0172
-0.0275
0.1728
-0.0339
0.2648
-4.3989
37.0646
38.2239
11
3.4259
-0.1795
0.2009
1.0306
0.0037
0.788
-0.1239
-0.2619
0.8917
0.4215
0.1186
-0.0149
-0.3735
0.2595
0.0764
0.254
-0.0743
-0.0465
0.2081
0.0284
0.2583
21.55
49.0598
49.5302
12
1.0023
0.1525
-0.4951
0.9551
0.3492
1.762
0.0606
0.3767
0.0216
-0.4819
-0.0632
-0.2707
-0.4761
0.375
0.0256
0.1823
-0.071
0.0228
0.2412
0.0488
0.1207
19.165
49.2258
32.9716
13
3.1945
-0.8875
1.904
0.7752
-0.4091
2.1044
-0.1362
-0.1906
0.2828
0.0169
-0.0426
0.0176
-0.0039
-0.1849
0.1808
0.1684
0.0043
0.0137
0.1446
0.0004
0.2056
4.1012
50.1856
43.7728
14
3.7295
1.8971
-2.5386
0.9655
-1.32
5.1051
0.0753
-0.1498
0.7308
-0.2876
0.1252
0.819
-0.7447
-0.318
0.1616
0.1851
0.0605
-0.1588
0.1959
0.0569
0.4093
-8.2221
49.6676
33.7954
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
( CHAINAANDRESID1:85 )
A
1 - 85
2
X-RAY DIFFRACTION
2
( CHAINAANDRESID86:200 )
A
86 - 200
3
X-RAY DIFFRACTION
3
( CHAINAANDRESID201:297 )
A
201 - 297
4
X-RAY DIFFRACTION
4
( CHAINAANDRESID516:542 )
A
516 - 542
5
X-RAY DIFFRACTION
5
( CHAINAANDRESID543:562 )
A
543 - 562
6
X-RAY DIFFRACTION
6
( CHAINAANDRESID563:573 )
A
563 - 573
7
X-RAY DIFFRACTION
7
( CHAINAANDRESID574:586 )
A
574 - 586
8
X-RAY DIFFRACTION
8
( CHAINBANDRESID3:85 )
B
3 - 85
9
X-RAY DIFFRACTION
9
( CHAINBANDRESID86:200 )
B
86 - 200
10
X-RAY DIFFRACTION
10
( CHAINBANDRESID201:297 )
B
201 - 297
11
X-RAY DIFFRACTION
11
( CHAINBANDRESID515:542 )
B
515 - 542
12
X-RAY DIFFRACTION
12
( CHAINBANDRESID543:562 )
B
543 - 562
13
X-RAY DIFFRACTION
13
( CHAINBANDRESID563:573 )
B
563 - 573
14
X-RAY DIFFRACTION
14
( CHAINBANDRESID574:586 )
B
574 - 586
+
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