Resolution: 2.3→54.548 Å / SU ML: 0.22 / σ(F): 1.38 / Phase error: 16.07 / Stereochemistry target values: ML Details: DISORDERED SIDE CHAINS WERE MODELED WITH ZERO-OCCUPANCY.
Rfactor
Num. reflection
% reflection
Rfree
0.1853
3736
5 %
Rwork
0.145
-
-
obs
0.147
74143
99.99 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 34.4 Å2 / ksol: 0.322 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
2.8439 Å2
0 Å2
0 Å2
2-
-
2.8439 Å2
0 Å2
3-
-
-
-5.6878 Å2
Refinement step
Cycle: LAST / Resolution: 2.3→54.548 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7572
0
50
714
8336
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
7830
X-RAY DIFFRACTION
f_angle_d
1.043
10638
X-RAY DIFFRACTION
f_dihedral_angle_d
17.183
2793
X-RAY DIFFRACTION
f_chiral_restr
0.07
1101
X-RAY DIFFRACTION
f_plane_restr
0.004
1391
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.3-2.3822
0.2589
337
0.1893
6956
X-RAY DIFFRACTION
100
2.3822-2.4776
0.2256
382
0.1675
6883
X-RAY DIFFRACTION
100
2.4776-2.5904
0.2078
351
0.1616
6968
X-RAY DIFFRACTION
100
2.5904-2.7269
0.19
360
0.1523
6974
X-RAY DIFFRACTION
100
2.7269-2.8978
0.2212
385
0.1519
6942
X-RAY DIFFRACTION
100
2.8978-3.1215
0.1867
387
0.1531
6961
X-RAY DIFFRACTION
100
3.1215-3.4356
0.1923
388
0.1445
7011
X-RAY DIFFRACTION
100
3.4356-3.9326
0.1717
401
0.1372
7044
X-RAY DIFFRACTION
100
3.9326-4.9541
0.1319
365
0.1079
7159
X-RAY DIFFRACTION
100
4.9541-54.5636
0.1756
380
0.145
7509
X-RAY DIFFRACTION
100
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
0.2192
-0.2783
-0.0515
0.4501
0.2453
0.6368
0.0196
0.0437
0.0175
0.0288
0.1013
-0.2114
0.2007
0.4304
-0.1242
0.0553
0.134
-0.0045
0.4744
-0.0925
0.1756
62.8295
73.0976
21.6658
2
0.2451
-0.064
-0.0701
0.487
0.1579
0.5392
0.069
0.0204
0.1376
-0.0191
0.0449
-0.2023
-0.1345
0.2907
-0.1089
0.0948
-0.089
0.0459
0.3061
-0.0852
0.2415
52.9523
106.6178
33.5811
3
0.3183
-0.1417
0.0227
0.3822
0.0461
0.4044
0.0038
-0.0933
0.0364
0.096
0.0672
-0.0881
-0.0144
0.1175
-0.0649
0.047
0.0365
-0.0026
0.1548
-0.037
0.039
32.2553
87.3902
41.9725
4
0.4397
-0.2381
-0.0349
0.3988
-0.0076
0.5868
0.0334
0.0325
0.0907
-0.0131
0.0185
-0.1003
-0.0484
0.1332
-0.0516
0.0326
0.0074
0.0293
0.1087
-0.0146
0.0581
28.8921
92.4463
23.7425
5
0.4442
-0.1952
-0.1008
0.3042
-0.0611
0.0746
0.0579
0.2535
-0.0799
-0.1881
-0.0005
0.0737
0.0466
-0.1553
-0.027
0.1273
0.0576
-0.0284
0.2108
-0.0333
0.0173
13.6898
84.5375
2.775
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(CHAINAANDRESID45:142)
2
X-RAY DIFFRACTION
2
(CHAINAANDRESID143:384)
3
X-RAY DIFFRACTION
3
(CHAINAANDRESID385:578)
4
X-RAY DIFFRACTION
4
(CHAINAANDRESID579:950)
5
X-RAY DIFFRACTION
5
(CHAINAANDRESID951:988)
+
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