Method to determine structure: MOLECULAR REPLACEMENT Starting model: SAD model Resolution: 2.37→44.462 Å / Cor.coef. Fo:Fc: 0.926 / Cor.coef. Fo:Fc free: 0.886 / SU B: 9.077 / SU ML: 0.213 / Cross valid method: FREE R-VALUE / ESU R: 0.42 / ESU R Free: 0.285 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2803
1641
4.66 %
Rwork
0.2207
-
-
all
0.224
-
-
obs
-
35218
99.824 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parameters
Biso mean: 31.687 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.37 Å2
-0 Å2
0 Å2
2-
-
-0.983 Å2
-0 Å2
3-
-
-
-0.387 Å2
Refinement step
Cycle: LAST / Resolution: 2.37→44.462 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5770
0
4
207
5981
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.004
0.013
5932
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
5496
X-RAY DIFFRACTION
r_angle_refined_deg
1.33
1.648
8034
X-RAY DIFFRACTION
r_angle_other_deg
1.139
1.569
12740
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.168
5
710
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.792
20.559
322
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.146
15
1034
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.064
15
50
X-RAY DIFFRACTION
r_chiral_restr
0.058
0.2
766
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
6530
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
1332
X-RAY DIFFRACTION
r_nbd_refined
0.188
0.2
1103
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.181
0.2
5072
X-RAY DIFFRACTION
r_nbtor_refined
0.161
0.2
2733
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.076
0.2
2758
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.146
0.2
206
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.013
0.2
1
X-RAY DIFFRACTION
r_metal_ion_refined
0.088
0.2
2
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.148
0.2
18
X-RAY DIFFRACTION
r_nbd_other
0.21
0.2
65
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.112
0.2
7
X-RAY DIFFRACTION
r_mcbond_it
1.743
3.199
2846
X-RAY DIFFRACTION
r_mcbond_other
1.743
3.198
2845
X-RAY DIFFRACTION
r_mcangle_it
2.907
4.784
3548
X-RAY DIFFRACTION
r_mcangle_other
2.907
4.785
3549
X-RAY DIFFRACTION
r_scbond_it
2.002
3.518
3086
X-RAY DIFFRACTION
r_scbond_other
2.002
3.518
3086
X-RAY DIFFRACTION
r_scangle_it
3.443
5.137
4484
X-RAY DIFFRACTION
r_scangle_other
3.442
5.138
4485
X-RAY DIFFRACTION
r_lrange_it
5.196
36.099
6439
X-RAY DIFFRACTION
r_lrange_other
5.183
36.066
6416
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
2.37-2.431
0.309
129
0.263
2411
0.266
2550
0.811
0.844
99.6078
0.241
2.431-2.498
0.353
101
0.239
2394
0.243
2497
0.845
0.889
99.9199
0.216
2.498-2.57
0.265
101
0.242
2346
0.243
2450
0.879
0.882
99.8775
0.215
2.57-2.649
0.304
95
0.249
2276
0.251
2375
0.877
0.87
99.8316
0.225
2.649-2.735
0.348
101
0.259
2157
0.263
2260
0.814
0.859
99.9115
0.233
2.735-2.831
0.265
104
0.228
2126
0.229
2230
0.881
0.899
100
0.202
2.831-2.937
0.289
98
0.221
2062
0.225
2161
0.905
0.913
99.9537
0.195
2.937-3.057
0.303
105
0.213
1956
0.218
2063
0.883
0.917
99.9031
0.188
3.057-3.192
0.278
97
0.231
1888
0.233
1986
0.898
0.907
99.9496
0.209
3.192-3.347
0.295
78
0.215
1836
0.217
1914
0.891
0.931
100
0.196
3.347-3.527
0.312
91
0.243
1718
0.246
1813
0.874
0.912
99.7794
0.224
3.527-3.739
0.321
78
0.243
1641
0.247
1728
0.862
0.905
99.4792
0.222
3.739-3.995
0.258
74
0.221
1528
0.223
1617
0.903
0.92
99.0724
0.204
3.995-4.313
0.241
90
0.191
1442
0.194
1532
0.93
0.943
100
0.171
4.313-4.72
0.239
57
0.168
1351
0.171
1408
0.953
0.961
100
0.147
4.72-5.269
0.242
69
0.177
1219
0.18
1288
0.955
0.964
100
0.156
5.269-6.07
0.272
67
0.202
1069
0.206
1137
0.936
0.952
99.912
0.184
6.07-7.4
0.248
41
0.222
945
0.223
986
0.933
0.948
100
0.204
7.4-10.324
0.25
39
0.18
743
0.183
782
0.947
0.966
100
0.161
10.324-44.462
0.304
26
0.302
468
0.302
494
0.964
0.927
100
0.271
+
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