Resolution: 2.6→49.885 Å / SU ML: 0.4 / σ(F): 1.36 / Phase error: 25.87 / Stereochemistry target values: ML Details: DISORDERED SIDE CHAINS WERE MODELED STEREOCHEMICALLY AND HAVE ZERO OCCUPANCIES.
Rfactor
Num. reflection
% reflection
Rfree
0.259
2587
5.1 %
Rwork
0.2038
-
-
obs
0.2065
50969
99.93 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 34.012 Å2 / ksol: 0.288 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
0 Å2
0 Å2
0 Å2
2-
-
0 Å2
0 Å2
3-
-
-
0 Å2
Refinement step
Cycle: LAST / Resolution: 2.6→49.885 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7577
0
23
103
7703
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.009
7798
X-RAY DIFFRACTION
f_angle_d
1.156
10585
X-RAY DIFFRACTION
f_dihedral_angle_d
17.681
2773
X-RAY DIFFRACTION
f_chiral_restr
0.078
1095
X-RAY DIFFRACTION
f_plane_restr
0.005
1387
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.6-2.693
0.3678
243
0.3005
4746
X-RAY DIFFRACTION
100
2.693-2.8008
0.3349
258
0.2794
4738
X-RAY DIFFRACTION
100
2.8008-2.9282
0.3443
275
0.2785
4739
X-RAY DIFFRACTION
100
2.9282-3.0826
0.308
261
0.2743
4786
X-RAY DIFFRACTION
100
3.0826-3.2757
0.3188
273
0.2561
4760
X-RAY DIFFRACTION
100
3.2757-3.5285
0.2747
260
0.2189
4793
X-RAY DIFFRACTION
100
3.5285-3.8835
0.2466
255
0.1975
4831
X-RAY DIFFRACTION
100
3.8835-4.4452
0.2035
243
0.1492
4888
X-RAY DIFFRACTION
100
4.4452-5.5992
0.207
259
0.1377
4920
X-RAY DIFFRACTION
100
5.5992-49.8939
0.2395
260
0.1935
5181
X-RAY DIFFRACTION
99
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
1.0135
-1.3518
-0.5031
1.9486
0.2222
1.4952
-0.1336
-0.1101
0.4163
-0.0345
0.1179
-0.5594
0.1766
0.6906
-0.0376
0.156
0.2432
-0.0516
1.249
-0.0594
0.3932
63.0662
75.4955
24.1358
2
0.1535
-0.2679
0.222
1.377
0.5544
0.7495
0.0083
-0.2233
0.6369
0.0553
0.1445
-0.3635
-0.2028
0.36
-0.1843
0.1337
-0.1798
0.0127
0.8391
-0.2819
0.7111
51.4626
108.1292
33.7622
3
0.9906
-0.549
0.0397
0.9207
-0.0315
0.5227
-0.1413
-0.5309
0.0901
0.3596
0.269
-0.1229
0.0119
0.3483
-0.1195
0.1901
0.1719
-0.0592
0.6561
-0.117
0.0596
32.3009
86.5695
42.1281
4
1.4354
-1.2085
0.1767
1.3971
-0.1071
0.489
-0.0314
-0.0247
0.2522
0.0229
0.0557
-0.2186
0.0263
0.3481
-0.0344
0.1734
0.0214
-0.0096
0.4379
-0.0031
0.1139
28.7892
91.8023
23.6678
5
1.083
-0.7499
0.5383
2.7987
0.5152
0.6088
0.2385
0.3598
-0.0103
-0.6059
-0.1801
0.4904
-0.2441
-0.0696
0.0476
0.3637
0.2342
-0.0628
0.649
-0.0729
0.1787
13.5357
84.0814
2.6507
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(CHAINAANDRESID45:169)
2
X-RAY DIFFRACTION
2
(CHAINAANDRESID170:384)
3
X-RAY DIFFRACTION
3
(CHAINAANDRESID385:584)
4
X-RAY DIFFRACTION
4
(CHAINAANDRESID585:950)
5
X-RAY DIFFRACTION
5
(CHAINAANDRESID951:989)
+
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