Method to determine structure: MOLECULAR REPLACEMENT Starting model: Model from a SAD data Resolution: 1.97→34.541 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.923 / SU B: 11.305 / SU ML: 0.162 / Cross valid method: FREE R-VALUE / ESU R: 0.178 / ESU R Free: 0.171 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2695
1560
4.856 %
Rwork
0.2177
-
-
all
0.22
-
-
obs
-
32125
99.526 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parameters
Biso mean: 53.457 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.872 Å2
-0 Å2
0 Å2
2-
-
-0.993 Å2
-0 Å2
3-
-
-
-0.88 Å2
Refinement step
Cycle: LAST / Resolution: 1.97→34.541 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2911
0
14
105
3030
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.013
3008
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
2789
X-RAY DIFFRACTION
r_angle_refined_deg
1.499
1.648
4073
X-RAY DIFFRACTION
r_angle_other_deg
1.241
1.569
6468
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.286
5
362
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.598
20.429
163
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.477
15
526
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.918
15
26
X-RAY DIFFRACTION
r_chiral_restr
0.073
0.2
387
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
3313
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
677
X-RAY DIFFRACTION
r_nbd_refined
0.201
0.2
565
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.188
0.2
2627
X-RAY DIFFRACTION
r_nbtor_refined
0.167
0.2
1395
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.079
0.2
1381
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.153
0.2
127
X-RAY DIFFRACTION
r_metal_ion_refined
0.153
0.2
3
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.2
0.2
17
X-RAY DIFFRACTION
r_nbd_other
0.222
0.2
68
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.128
0.2
7
X-RAY DIFFRACTION
r_xyhbond_nbd_other
0.006
0.2
1
X-RAY DIFFRACTION
r_mcbond_it
1.825
3.363
1439
X-RAY DIFFRACTION
r_mcbond_other
1.814
3.361
1438
X-RAY DIFFRACTION
r_mcangle_it
2.846
5.033
1798
X-RAY DIFFRACTION
r_mcangle_other
2.847
5.035
1799
X-RAY DIFFRACTION
r_scbond_it
2.17
3.709
1569
X-RAY DIFFRACTION
r_scbond_other
2.17
3.711
1570
X-RAY DIFFRACTION
r_scangle_it
3.521
5.42
2273
X-RAY DIFFRACTION
r_scangle_other
3.521
5.422
2274
X-RAY DIFFRACTION
r_lrange_it
6.098
39.204
3305
X-RAY DIFFRACTION
r_lrange_other
6.068
39.113
3296
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
1.97-2.021
0.37
118
0.336
2189
0.338
2317
0.78
0.784
99.5684
0.284
2.021-2.076
0.303
112
0.299
2160
0.299
2297
0.821
0.835
98.9116
0.242
2.076-2.136
0.316
124
0.264
2078
0.267
2219
0.843
0.867
99.2339
0.216
2.136-2.202
0.274
104
0.245
2050
0.247
2165
0.883
0.892
99.4919
0.202
2.202-2.274
0.284
111
0.235
1976
0.238
2095
0.91
0.907
99.6181
0.194
2.274-2.353
0.282
102
0.225
1911
0.228
2019
0.896
0.916
99.7028
0.187
2.353-2.441
0.34
102
0.237
1853
0.242
1961
0.87
0.913
99.694
0.207
2.441-2.541
0.291
85
0.208
1798
0.211
1892
0.913
0.941
99.5243
0.18
2.541-2.653
0.263
69
0.22
1758
0.222
1834
0.918
0.934
99.6183
0.197
2.653-2.781
0.273
68
0.227
1664
0.229
1744
0.918
0.927
99.3119
0.206
2.781-2.931
0.248
81
0.232
1582
0.232
1664
0.92
0.92
99.9399
0.222
2.931-3.107
0.283
83
0.24
1475
0.243
1565
0.9
0.913
99.5527
0.233
3.107-3.32
0.318
80
0.251
1417
0.254
1499
0.875
0.906
99.8666
0.253
3.32-3.583
0.317
65
0.253
1315
0.256
1390
0.839
0.904
99.2806
0.259
3.583-3.921
0.273
54
0.206
1238
0.208
1293
0.919
0.953
99.9227
0.221
3.921-4.377
0.203
39
0.173
1127
0.174
1167
0.956
0.965
99.9143
0.198
4.377-5.04
0.222
59
0.155
1002
0.159
1067
0.947
0.97
99.4377
0.186
5.04-6.14
0.183
44
0.209
859
0.207
904
0.953
0.949
99.8894
0.253
6.14-8.55
0.266
37
0.212
674
0.215
715
0.932
0.95
99.4406
0.273
8.55-34.541
0.302
23
0.21
439
0.215
462
0.93
0.938
100
0.289
Refinement TLS params.
Method: refined / Origin x: 19.874 Å / Origin y: 12.27 Å / Origin z: 15.065 Å
11
12
13
21
22
23
31
32
33
T
0.5252 Å2
0.0382 Å2
-0.0776 Å2
-
0.0733 Å2
-0.0009 Å2
-
-
0.0204 Å2
L
0.3552 °2
-0.4366 °2
-0.3034 °2
-
1.7765 °2
0.4861 °2
-
-
0.6487 °2
S
-0.1113 Å °
0.0133 Å °
-0.0232 Å °
0.0267 Å °
0.0698 Å °
0.1188 Å °
-0.0221 Å °
-0.1626 Å °
0.0414 Å °
Refinement TLS group
Selection: ALL
+
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