Resolution: 2.8→48.452 Å / SU ML: 0.38 / σ(F): 1.36 / Phase error: 32.45 / Stereochemistry target values: ML Details: RESIDUES A 1827-1841, A 1917-1924, A 2083-2084, B 55-56, C 1827-1841, C 1922-1925 AND D 54-56 ARE DISORDERED. THE FOLLOWING RESIDUES WERE BUILT AS STUBS. CHAIN A 1842, 1870, 1914, 1916, ...Details: RESIDUES A 1827-1841, A 1917-1924, A 2083-2084, B 55-56, C 1827-1841, C 1922-1925 AND D 54-56 ARE DISORDERED. THE FOLLOWING RESIDUES WERE BUILT AS STUBS. CHAIN A 1842, 1870, 1914, 1916, 1931, 1952, 2059, CHAIN C 1842, 1870, 1927, 1931, 2059, CHAIN D 52
Rfactor
Num. reflection
% reflection
Rfree
0.2427
2294
5.1 %
Rwork
0.2216
-
-
obs
0.2227
45010
99.1 %
Solvent computation
Shrinkage radii: 1 Å / VDW probe radii: 1.3 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 57.22 Å2
Baniso -1
Baniso -2
Baniso -3
1-
78.23 Å2
0 Å2
0 Å2
2-
-
29.55 Å2
0 Å2
3-
-
-
50.08 Å2
Refinement step
Cycle: LAST / Resolution: 2.8→48.452 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
8518
0
0
62
8580
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.003
8788
X-RAY DIFFRACTION
f_angle_d
0.628
11965
X-RAY DIFFRACTION
f_dihedral_angle_d
11.456
3214
X-RAY DIFFRACTION
f_chiral_restr
0.023
1362
X-RAY DIFFRACTION
f_plane_restr
0.003
1527
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.8001-2.861
0.4705
143
0.3513
2600
X-RAY DIFFRACTION
99
2.861-2.9275
0.3529
140
0.3097
2648
X-RAY DIFFRACTION
99
2.9275-3.0007
0.2586
128
0.2719
2617
X-RAY DIFFRACTION
99
3.0007-3.0819
0.2967
167
0.2658
2596
X-RAY DIFFRACTION
99
3.0819-3.1725
0.3369
144
0.2725
2617
X-RAY DIFFRACTION
99
3.1725-3.2749
0.2672
134
0.2635
2662
X-RAY DIFFRACTION
99
3.2749-3.3919
0.2793
137
0.2419
2649
X-RAY DIFFRACTION
99
3.3919-3.5277
0.2523
127
0.2337
2661
X-RAY DIFFRACTION
99
3.5277-3.6882
0.2494
137
0.2295
2644
X-RAY DIFFRACTION
99
3.6882-3.8826
0.2613
137
0.2256
2687
X-RAY DIFFRACTION
99
3.8826-4.1257
0.239
159
0.1994
2658
X-RAY DIFFRACTION
100
4.1257-4.444
0.1989
154
0.183
2654
X-RAY DIFFRACTION
100
4.444-4.8909
0.1934
163
0.178
2701
X-RAY DIFFRACTION
100
4.8909-5.5977
0.2488
140
0.2047
2732
X-RAY DIFFRACTION
100
5.5977-7.0491
0.2365
149
0.2177
2750
X-RAY DIFFRACTION
100
7.0491-48.4592
0.1672
135
0.188
2840
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
2.616
0.645
0.781
6.6022
1.7968
2.6223
0.0761
-0.0786
0.0674
0.5695
-0.0972
-0.1095
-0.0626
-0.0864
0.0024
0.7815
-0.0326
-0.0833
0.3819
-0.0205
0.4062
17.9244
36.0141
54.2347
2
2.6849
-2.0419
-1.4448
5.415
2.0165
4.1453
0.0776
0.0567
-0.0133
0.2185
-0.105
-0.0904
-0.1124
-0.1048
-0.0424
0.5455
-0.032
-0.106
0.332
0.0317
0.3653
21.0619
6.6981
42.3933
3
1.4935
-0.4354
1.0526
2.3754
-0.3947
3.6421
-0.1029
-0.1738
-0.0225
0.3558
0.0342
-0.0892
0.3079
-0.1693
0.0502
0.6061
-0.0149
-0.0421
0.3597
0.026
0.4135
24.08
-16.135
43.6093
4
2.238
-1.2174
-0.5433
5.6296
1.2287
3.3431
0.1032
0.0778
-0.048
-0.1364
-0.0444
-0.318
0.213
-0.1623
-0.0505
0.3471
0.021
0.0565
0.334
-0.0258
0.2654
17.2766
-24.752
2.1522
5
1.8242
0.4866
-0.3385
3.3152
-1.33
3.4816
-0.0426
0.0197
0.0934
0.0932
-0.0046
-0.2442
-0.1664
0.0583
0.0313
0.2564
-0.0138
-0.0453
0.2544
0.0076
0.3367
24.0665
27.452
12.4683
6
5.4852
3.7624
4.411
2.989
3.2111
3.6321
-0.0252
-0.4109
-0.1385
0.3843
-0.2758
0.1905
1.871
0.2768
0.4199
0.8393
-0.0446
0.0263
0.4622
-0.0012
0.2226
16.7619
-19.9718
20.6049
7
6.81
-5.5309
-5.0728
4.4916
4.1197
3.7767
-1.2773
1.8743
0.9107
1.524
0.2094
0.011
-0.4286
0.0026
0.9065
0.8116
-0.1195
-0.1816
0.5469
0.0552
0.5723
8.6763
-11.5579
16.046
8
2.4371
-2.1542
-2.8286
8.0299
3.4053
8.7091
-0.096
-0.0307
-0.1354
-0.0163
0.2344
0.3663
-2.4491
0.1136
-0.0105
0.9849
0.0726
-0.2181
0.4193
-0.0359
0.4457
16.8922
31.3636
35.5627
9
5.7708
5.7693
1.9344
5.7684
1.9378
2.054
-0.4012
-0.0844
-2.9179
-0.4626
0.3357
-0.626
2.0843
-1.2577
0.1341
1.3186
-0.1698
-0.22
0.6201
0.1424
0.9507
9.391
23.4463
40.5142
10
1.2243
1.1055
0.6375
4.1853
1.6236
2.8587
0.1196
-0.1149
-0.0639
0.2353
-0.0732
-0.4596
0.0659
0.2522
-0.0306
0.2765
-0.0036
0.0493
0.3215
0.054
0.2945
20.7038
4.7123
13.7501
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINAAND (RESID1842THROUGH2025 )
2
X-RAY DIFFRACTION
2
CHAINAAND (RESID2026THROUGH2154 )
3
X-RAY DIFFRACTION
3
CHAINAAND (RESID2155THROUGH2361 )
4
X-RAY DIFFRACTION
4
CHAINCAND (RESID1842THROUGH2025 )
5
X-RAY DIFFRACTION
5
CHAINCAND (RESID2155THROUGH2361 )
6
X-RAY DIFFRACTION
6
CHAINBAND (RESID40THROUGH47 )
7
X-RAY DIFFRACTION
7
CHAINBAND (RESID48THROUGH54 )
8
X-RAY DIFFRACTION
8
CHAINDAND (RESID40THROUGH47 )
9
X-RAY DIFFRACTION
9
CHAINDAND (RESID48THROUGH53 )
10
X-RAY DIFFRACTION
10
CHAINCAND (RESID2026THROUGH2154 )
+
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