Mass: 13881.747 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli (E. coli)
Resolution: 1.747→45.11 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.951 / SU B: 6.12 / SU ML: 0.089 / Cross valid method: THROUGHOUT / ESU R: 0.116 / ESU R Free: 0.115 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2257
677
4.983 %
Rwork
0.1865
12910
-
all
0.188
-
-
obs
-
13587
99.904 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 29.35 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.287 Å2
0 Å2
-0 Å2
2-
-
0.341 Å2
0 Å2
3-
-
-
-0.629 Å2
Refinement step
Cycle: LAST / Resolution: 1.747→45.11 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
925
0
27
70
1022
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.012
1016
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
926
X-RAY DIFFRACTION
r_angle_refined_deg
1.487
1.667
1369
X-RAY DIFFRACTION
r_angle_other_deg
0.493
1.566
2169
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.988
5
124
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
13.38
10
13
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.93
10
186
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
16.403
10
45
X-RAY DIFFRACTION
r_chiral_restr
0.076
0.2
136
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
1197
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
219
X-RAY DIFFRACTION
r_nbd_refined
0.204
0.2
136
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.203
0.2
830
X-RAY DIFFRACTION
r_nbtor_refined
0.184
0.2
441
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.09
0.2
563
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.303
0.2
52
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.185
0.2
7
X-RAY DIFFRACTION
r_nbd_other
0.159
0.2
31
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.109
0.2
13
X-RAY DIFFRACTION
r_mcbond_it
2.663
2.228
484
X-RAY DIFFRACTION
r_mcbond_other
2.272
2.227
484
X-RAY DIFFRACTION
r_mcangle_it
3.453
3.328
612
X-RAY DIFFRACTION
r_mcangle_other
3.453
3.333
613
X-RAY DIFFRACTION
r_scbond_it
5.683
3.302
532
X-RAY DIFFRACTION
r_scbond_other
5.678
3.304
533
X-RAY DIFFRACTION
r_scangle_it
9.265
4.613
757
X-RAY DIFFRACTION
r_scangle_other
9.26
4.615
758
X-RAY DIFFRACTION
r_lrange_it
11.631
36.545
1057
X-RAY DIFFRACTION
r_lrange_other
11.625
36.539
1058
LS refinement shell
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Rfactor all
Num. reflection all
Fsc free
Fsc work
% reflection obs (%)
WRfactor Rwork
1.747-1.793
0.393
51
0.311
932
0.315
993
0.902
0.931
98.993
0.304
1.793-1.842
0.337
52
0.295
912
0.298
964
0.934
0.941
100
0.282
1.842-1.895
0.263
42
0.282
888
0.281
930
0.958
0.947
100
0.255
1.895-1.953
0.259
49
0.212
859
0.215
908
0.956
0.968
100
0.183
1.953-2.017
0.211
50
0.189
834
0.19
884
0.972
0.975
100
0.157
2.017-2.088
0.221
42
0.177
831
0.179
873
0.972
0.98
100
0.149
2.088-2.166
0.197
42
0.162
779
0.164
821
0.98
0.984
100
0.137
2.166-2.255
0.238
30
0.173
757
0.175
787
0.966
0.981
100
0.149
2.255-2.355
0.25
36
0.185
739
0.189
775
0.952
0.978
100
0.156
2.355-2.469
0.228
36
0.181
688
0.184
724
0.971
0.981
100
0.152
2.469-2.602
0.214
34
0.172
666
0.174
700
0.975
0.983
100
0.143
2.602-2.76
0.205
32
0.169
647
0.17
679
0.976
0.981
100
0.147
2.76-2.949
0.194
32
0.172
582
0.173
614
0.971
0.981
100
0.147
2.949-3.185
0.2
32
0.177
571
0.178
603
0.975
0.98
100
0.161
3.185-3.487
0.214
21
0.193
506
0.194
527
0.972
0.978
100
0.182
3.487-3.895
0.212
28
0.168
474
0.17
502
0.977
0.982
100
0.162
3.895-4.492
0.193
22
0.148
415
0.15
437
0.984
0.987
100
0.145
4.492-5.488
0.24
18
0.174
370
0.177
388
0.975
0.985
100
0.176
5.488-7.705
0.255
15
0.224
284
0.225
299
0.977
0.966
100
0.217
7.705-45.11
0.25
13
0.231
176
0.232
189
0.947
0.952
100
0.234
Refinement TLS params.
Method: refined / Origin x: 17.2908 Å / Origin y: 24.5561 Å / Origin z: 29.3497 Å
11
12
13
21
22
23
31
32
33
T
0.0222 Å2
-0.0016 Å2
-0.0048 Å2
-
0.024 Å2
0.0092 Å2
-
-
0.005 Å2
L
0.5629 °2
0.1245 °2
-0.2373 °2
-
0.4104 °2
0.2683 °2
-
-
0.3689 °2
S
-0.0006 Å °
-0.0197 Å °
0.0023 Å °
-0.0191 Å °
-0.0089 Å °
0.0172 Å °
-0.0194 Å °
0.0097 Å °
0.0095 Å °
Refinement TLS group
Selection: ALL
+
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