Resolution: 1.85→47.98 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.938 / SU B: 3.883 / SU ML: 0.109 / Cross valid method: THROUGHOUT / ESU R: 0.133 / ESU R Free: 0.122 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2176
2503
5.2 %
Rwork
0.191
45628
-
all
0.192
-
-
obs
-
48131
98.661 %
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: 24.766 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.426 Å2
0 Å2
0.423 Å2
2-
-
-1.657 Å2
0 Å2
3-
-
-
2.975 Å2
Refinement step
Cycle: LAST / Resolution: 1.85→47.98 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3657
0
160
177
3994
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.013
3952
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.018
3334
X-RAY DIFFRACTION
r_angle_refined_deg
2.455
1.736
5529
X-RAY DIFFRACTION
r_angle_other_deg
1.403
1.58
7617
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.994
5
484
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
24.713
22.601
173
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.872
15
510
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.81
15
16
X-RAY DIFFRACTION
r_chiral_restr
0.066
0.2
522
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
4500
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
936
X-RAY DIFFRACTION
r_nbd_refined
0.2
0.2
749
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.192
0.2
3032
X-RAY DIFFRACTION
r_nbtor_refined
0.179
0.2
1870
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.08
0.2
1817
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.135
0.2
158
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.103
0.2
4
X-RAY DIFFRACTION
r_nbd_other
0.144
0.2
31
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.122
0.2
6
X-RAY DIFFRACTION
r_mcbond_it
2.274
2.507
1960
X-RAY DIFFRACTION
r_mcbond_other
2.273
2.506
1959
X-RAY DIFFRACTION
r_mcangle_it
3.59
3.731
2436
X-RAY DIFFRACTION
r_mcangle_other
3.589
3.733
2437
X-RAY DIFFRACTION
r_scbond_it
2.891
2.75
1992
X-RAY DIFFRACTION
r_scbond_other
2.849
2.747
1945
X-RAY DIFFRACTION
r_scangle_it
4.468
4.025
3013
X-RAY DIFFRACTION
r_scangle_other
4.44
4.011
2937
X-RAY DIFFRACTION
r_lrange_it
6.219
28.951
4468
X-RAY DIFFRACTION
r_lrange_other
6.213
28.779
4392
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.85-1.898
0.28
188
0.293
3277
X-RAY DIFFRACTION
97.6331
1.898-1.95
0.302
179
0.283
3266
X-RAY DIFFRACTION
97.925
1.95-2.007
0.286
186
0.257
3122
X-RAY DIFFRACTION
98.0729
2.007-2.068
0.261
161
0.252
3097
X-RAY DIFFRACTION
98.1621
2.068-2.136
0.251
159
0.233
2990
X-RAY DIFFRACTION
98.1608
2.136-2.211
0.211
176
0.211
2881
X-RAY DIFFRACTION
98.3591
2.211-2.294
0.248
138
0.203
2805
X-RAY DIFFRACTION
98.461
2.294-2.388
0.276
144
0.211
2711
X-RAY DIFFRACTION
98.6865
2.388-2.494
0.227
142
0.175
2578
X-RAY DIFFRACTION
98.8013
2.494-2.616
0.218
130
0.178
2499
X-RAY DIFFRACTION
98.9462
2.616-2.757
0.226
136
0.171
2335
X-RAY DIFFRACTION
99.0381
2.757-2.924
0.203
138
0.163
2230
X-RAY DIFFRACTION
99.0795
2.924-3.126
0.173
118
0.164
2107
X-RAY DIFFRACTION
99.1533
3.126-3.376
0.205
88
0.167
2022
X-RAY DIFFRACTION
99.4814
3.376-3.698
0.173
76
0.174
1818
X-RAY DIFFRACTION
99.3183
3.698-4.133
0.2
72
0.164
1683
X-RAY DIFFRACTION
99.6027
4.133-4.771
0.169
115
0.149
1441
X-RAY DIFFRACTION
99.4885
4.771-5.839
0.192
73
0.163
1237
X-RAY DIFFRACTION
99.6956
5.839-8.239
0.22
37
0.182
989
X-RAY DIFFRACTION
99.8055
+
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