Method to determine structure: MOLECULAR REPLACEMENT Starting model: in house model Resolution: 1.841→44.608 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.939 / WRfactor Rfree: 0.195 / WRfactor Rwork: 0.159 / SU B: 7.038 / SU ML: 0.104 / Average fsc free: 0.9218 / Average fsc work: 0.9335 / Cross valid method: THROUGHOUT / ESU R: 0.142 / ESU R Free: 0.13 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2078
960
4.714 %
Rwork
0.1696
19406
-
all
0.171
-
-
obs
-
20366
97.679 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL PLUS MASK
Displacement parameters
Biso mean: 25.491 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.986 Å2
0 Å2
-0 Å2
2-
-
-0.796 Å2
0 Å2
3-
-
-
-0.19 Å2
Refinement step
Cycle: LAST / Resolution: 1.841→44.608 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1875
0
54
166
2095
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.013
2031
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.015
1841
X-RAY DIFFRACTION
r_angle_refined_deg
1.857
1.675
2771
X-RAY DIFFRACTION
r_angle_other_deg
1.47
1.584
4251
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.495
5
248
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.294
22.19
105
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.918
15
344
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
21.385
15
13
X-RAY DIFFRACTION
r_chiral_restr
0.088
0.2
257
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.02
2330
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
469
X-RAY DIFFRACTION
r_nbd_refined
0.192
0.2
391
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.186
0.2
1773
X-RAY DIFFRACTION
r_nbtor_refined
0.178
0.2
982
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.081
0.2
938
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.167
0.2
125
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.092
0.2
2
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.305
0.2
25
X-RAY DIFFRACTION
r_nbd_other
0.201
0.2
58
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.182
0.2
19
X-RAY DIFFRACTION
r_mcbond_it
1.33
1.729
963
X-RAY DIFFRACTION
r_mcbond_other
1.28
1.727
962
X-RAY DIFFRACTION
r_mcangle_it
1.931
2.585
1207
X-RAY DIFFRACTION
r_mcangle_other
1.93
2.586
1208
X-RAY DIFFRACTION
r_scbond_it
1.941
2.047
1068
X-RAY DIFFRACTION
r_scbond_other
1.912
2.037
1065
X-RAY DIFFRACTION
r_scangle_it
3.092
2.959
1559
X-RAY DIFFRACTION
r_scangle_other
3.091
2.962
1560
X-RAY DIFFRACTION
r_lrange_it
4.872
21.02
2351
X-RAY DIFFRACTION
r_lrange_other
4.826
20.783
2330
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
1.841-1.889
0.284
40
0.252
1266
0.253
1513
0.866
0.867
86.3186
0.226
1.889-1.94
0.296
63
0.249
1346
0.251
1476
0.781
0.866
95.4607
0.217
1.94-1.997
0.267
66
0.223
1336
0.225
1445
0.899
0.9
97.0242
0.19
1.997-2.058
0.238
61
0.197
1292
0.198
1386
0.917
0.926
97.619
0.166
2.058-2.125
0.26
59
0.204
1263
0.206
1348
0.888
0.914
98.0712
0.173
2.125-2.2
0.217
74
0.194
1224
0.195
1316
0.929
0.933
98.6322
0.164
2.2-2.282
0.205
71
0.171
1183
0.173
1268
0.942
0.945
98.8959
0.146
2.282-2.375
0.222
59
0.163
1159
0.166
1224
0.936
0.953
99.5098
0.138
2.375-2.481
0.238
39
0.169
1119
0.171
1176
0.918
0.947
98.4694
0.144
2.481-2.601
0.221
66
0.174
1058
0.177
1130
0.935
0.944
99.469
0.148
2.601-2.742
0.272
47
0.17
1013
0.175
1068
0.93
0.942
99.2509
0.147
2.742-2.907
0.22
58
0.196
957
0.197
1024
0.937
0.934
99.1211
0.174
2.907-3.107
0.234
47
0.174
905
0.177
959
0.937
0.949
99.2701
0.163
3.107-3.355
0.14
37
0.141
867
0.141
909
0.973
0.973
99.4499
0.144
3.355-3.673
0.151
30
0.158
800
0.158
832
0.963
0.964
99.7596
0.167
3.673-4.103
0.189
29
0.149
718
0.151
751
0.963
0.967
99.4674
0.162
4.103-4.731
0.126
32
0.111
653
0.112
686
0.977
0.986
99.8542
0.125
4.731-5.778
0.188
28
0.126
545
0.129
574
0.967
0.984
99.8258
0.141
5.778-8.103
0.208
25
0.169
444
0.171
476
0.966
0.969
98.5294
0.186
8.103-44.608
0.212
29
0.191
258
0.194
289
0.956
0.966
99.308
0.204
Refinement TLS params.
Method: refined / Origin x: -16.0272 Å / Origin y: 9.544 Å / Origin z: -13.1073 Å
11
12
13
21
22
23
31
32
33
T
0.0081 Å2
-0.0069 Å2
-0.0055 Å2
-
0.0283 Å2
-0.0207 Å2
-
-
0.055 Å2
L
1.484 °2
0.7741 °2
0.4662 °2
-
1.4037 °2
0.3731 °2
-
-
0.4252 °2
S
-0.081 Å °
0.1727 Å °
-0.0856 Å °
-0.0203 Å °
0.1779 Å °
-0.115 Å °
-0.0275 Å °
0.0744 Å °
-0.0969 Å °
Refinement TLS group
Selection: ALL
+
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