Resolution: 1.13→54.369 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.933 / SU B: 2.438 / SU ML: 0.049 / Cross valid method: FREE R-VALUE / ESU R: 0.048 / ESU R Free: 0.051 Details: Hydrogens have been used if present in the input file
Rfactor
Num. reflection
% reflection
Rfree
0.2493
2091
4.96 %
Rwork
0.1994
40065
-
all
0.202
-
-
obs
-
42156
97.464 %
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: 16.146 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.855 Å2
0 Å2
0 Å2
2-
-
-0.855 Å2
0 Å2
3-
-
-
1.709 Å2
Refinement step
Cycle: LAST / Resolution: 1.13→54.369 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1001
0
57
158
1216
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.012
0.012
1121
X-RAY DIFFRACTION
r_ext_dist_refined_d
0.01
0.01
1
X-RAY DIFFRACTION
r_angle_refined_deg
1.883
1.575
1525
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.497
5
134
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.195
20.806
62
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.348
15
179
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.888
15
11
X-RAY DIFFRACTION
r_chiral_restr
0.129
0.2
136
X-RAY DIFFRACTION
r_gen_planes_refined
0.013
0.02
872
X-RAY DIFFRACTION
r_nbd_refined
0.22
0.2
599
X-RAY DIFFRACTION
r_nbtor_refined
0.308
0.2
760
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.202
0.2
103
X-RAY DIFFRACTION
r_metal_ion_refined
0.242
0.2
1
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.184
0.2
42
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.279
0.2
25
X-RAY DIFFRACTION
r_mcbond_it
2.014
1.186
530
X-RAY DIFFRACTION
r_mcangle_it
2.322
1.782
666
X-RAY DIFFRACTION
r_scbond_it
3.067
1.52
591
X-RAY DIFFRACTION
r_scangle_it
3.532
2.187
859
X-RAY DIFFRACTION
r_lrange_it
3.978
18.74
1883
X-RAY DIFFRACTION
r_rigid_bond_restr
6.465
3
1121
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
1.13-1.159
0.269
143
0.23
2762
0.232
3155
0.931
0.931
92.0761
0.212
1.159-1.191
0.336
146
0.319
2770
0.319
3059
0.785
0.856
95.3253
0.291
1.191-1.226
0.343
136
0.299
2774
0.301
2992
0.824
0.886
97.2594
0.284
1.226-1.263
0.489
104
0.422
2607
0.425
2896
0.585
0.635
93.6119
0.389
1.263-1.305
0.333
130
0.34
2553
0.34
2812
0.698
0.724
95.4125
0.301
1.305-1.35
0.249
132
0.188
2577
0.191
2721
0.887
0.894
99.559
0.162
1.35-1.401
0.403
137
0.292
2347
0.299
2629
0.741
0.815
94.4846
0.249
1.401-1.459
0.227
134
0.191
2379
0.193
2550
0.82
0.892
98.549
0.171
1.459-1.523
0.339
129
0.247
2261
0.252
2442
0.769
0.855
97.8706
0.217
1.523-1.598
0.204
122
0.15
2201
0.152
2341
0.927
0.942
99.2311
0.137
1.598-1.684
0.203
118
0.104
2107
0.108
2225
0.95
0.975
100
0.104
1.684-1.786
0.177
110
0.121
1991
0.124
2119
0.96
0.971
99.1505
0.124
1.786-1.909
0.197
100
0.145
1888
0.147
2000
0.937
0.96
99.4
0.151
1.909-2.062
0.245
89
0.21
1757
0.212
1848
0.894
0.929
99.8918
0.203
2.062-2.259
0.284
95
0.235
1661
0.238
1756
0.885
0.914
100
0.221
2.259-2.525
0.201
65
0.16
1494
0.161
1560
0.947
0.948
99.9359
0.189
2.525-2.914
0.214
71
0.161
1323
0.164
1395
0.948
0.958
99.9283
0.194
2.914-3.566
0.204
68
0.149
1136
0.152
1205
0.956
0.966
99.917
0.194
3.566-5.033
0.179
39
0.148
917
0.149
957
0.963
0.975
99.8955
0.191
5.033-54.369
0.318
23
0.286
552
0.287
581
0.922
0.94
98.9673
0.369
+
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