Method to determine structure: SAD / Resolution: 1.74→41.173 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.942 / SU B: 6.421 / SU ML: 0.097 / Cross valid method: THROUGHOUT / ESU R: 0.135 / ESU R Free: 0.121 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2257
582
4.871 %
Rwork
0.1992
11366
-
all
0.201
-
-
obs
-
11948
100 %
Solvent computation
Ion probe radii: 1 Å / Shrinkage radii: 1 Å / VDW probe radii: 1.1 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 33.538 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.725 Å2
-0 Å2
-0.379 Å2
2-
-
1.272 Å2
0 Å2
3-
-
-
-1.846 Å2
Refinement step
Cycle: LAST / Resolution: 1.74→41.173 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1007
0
0
36
1043
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.004
0.012
1037
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
959
X-RAY DIFFRACTION
r_angle_refined_deg
1.028
1.638
1398
X-RAY DIFFRACTION
r_angle_other_deg
0.384
1.565
2234
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.163
5
127
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
10.717
10
3
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.117
10
182
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
14.669
10
47
X-RAY DIFFRACTION
r_chiral_restr
0.053
0.2
158
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
1151
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
209
X-RAY DIFFRACTION
r_nbd_refined
0.22
0.2
182
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.179
0.2
858
X-RAY DIFFRACTION
r_nbtor_refined
0.18
0.2
520
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.076
0.2
567
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.123
0.2
47
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.25
0.2
24
X-RAY DIFFRACTION
r_nbd_other
0.128
0.2
105
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.53
0.2
9
X-RAY DIFFRACTION
r_mcbond_it
2.424
1.894
505
X-RAY DIFFRACTION
r_mcbond_other
2.422
1.894
505
X-RAY DIFFRACTION
r_mcangle_it
3.634
2.829
630
X-RAY DIFFRACTION
r_mcangle_other
3.632
2.835
631
X-RAY DIFFRACTION
r_scbond_it
3.218
2.361
532
X-RAY DIFFRACTION
r_scbond_other
3.215
2.368
533
X-RAY DIFFRACTION
r_scangle_it
4.897
3.388
767
X-RAY DIFFRACTION
r_scangle_other
4.894
3.395
768
X-RAY DIFFRACTION
r_lrange_it
6.948
31.506
1163
X-RAY DIFFRACTION
r_lrange_other
6.954
31.479
1161
LS refinement shell
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 / % reflection obs: 100 %
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Rfactor all
Num. reflection all
Fsc free
Fsc work
WRfactor Rwork
1.74-1.785
0.291
46
0.301
820
0.301
866
0.951
0.934
0.282
1.785-1.834
0.317
37
0.271
855
0.273
892
0.928
0.951
0.247
1.834-1.887
0.201
37
0.246
782
0.244
819
0.979
0.96
0.22
1.887-1.945
0.308
43
0.208
761
0.213
804
0.942
0.973
0.179
1.945-2.009
0.216
46
0.202
735
0.203
781
0.975
0.975
0.179
2.009-2.079
0.185
33
0.202
727
0.202
760
0.976
0.974
0.179
2.079-2.157
0.213
32
0.199
694
0.2
726
0.975
0.977
0.18
2.157-2.245
0.166
33
0.177
668
0.177
701
0.976
0.98
0.155
2.245-2.345
0.229
33
0.181
658
0.183
691
0.973
0.98
0.161
2.345-2.459
0.246
37
0.195
607
0.198
644
0.966
0.977
0.174
2.459-2.591
0.25
30
0.205
585
0.207
615
0.963
0.974
0.19
2.591-2.748
0.207
14
0.2
573
0.201
587
0.98
0.976
0.188
2.748-2.936
0.29
19
0.238
525
0.24
544
0.953
0.966
0.221
2.936-3.17
0.207
37
0.21
479
0.21
516
0.972
0.973
0.202
3.17-3.471
0.252
19
0.197
444
0.199
463
0.967
0.976
0.194
3.471-3.877
0.27
19
0.2
409
0.203
428
0.947
0.978
0.204
3.877-4.47
0.168
23
0.157
356
0.158
379
0.986
0.985
0.168
4.47-5.459
0.198
27
0.174
306
0.176
333
0.987
0.983
0.189
5.459-7.653
0.271
9
0.23
237
0.232
246
0.968
0.975
0.244
7.653-41.173
0.24
8
0.173
144
0.176
152
0.968
0.977
0.206
Refinement TLS params.
Method: refined / Origin x: 13.2091 Å / Origin y: 25.5781 Å / Origin z: 13.5707 Å
11
12
13
21
22
23
31
32
33
T
0.0045 Å2
-0.0157 Å2
-0.0158 Å2
-
0.1204 Å2
0.0401 Å2
-
-
0.1065 Å2
L
1.613 °2
0.2515 °2
-0.1271 °2
-
1.81 °2
0.5535 °2
-
-
2.9923 °2
S
-0.0305 Å °
0.0472 Å °
-0.0368 Å °
-0.0486 Å °
0.1038 Å °
0.0971 Å °
0.0479 Å °
-0.3074 Å °
-0.0734 Å °
Refinement TLS group
Selection: ALL
+
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