Method to determine structure: MIR / Resolution: 2.06→43.704 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.95 / SU B: 3.321 / SU ML: 0.096 / Cross valid method: FREE R-VALUE / ESU R: 0.051 / ESU R Free: 0.038 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2361
1603
5.002 %
Rwork
0.2183
30444
-
all
0.219
-
-
obs
-
32047
99.956 %
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: 42.866 Å2
Baniso -1
Baniso -2
Baniso -3
1-
3.157 Å2
0 Å2
0 Å2
2-
-
-11.152 Å2
-0 Å2
3-
-
-
7.995 Å2
Refinement step
Cycle: LAST / Resolution: 2.06→43.704 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3722
0
44
218
3984
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.004
0.013
3828
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
3354
X-RAY DIFFRACTION
r_angle_refined_deg
1.081
1.638
5182
X-RAY DIFFRACTION
r_angle_other_deg
1.349
1.571
7719
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.602
5
491
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.161
24.176
170
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.756
15
596
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.033
15
10
X-RAY DIFFRACTION
r_chiral_restr
0.051
0.2
531
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
4313
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
786
X-RAY DIFFRACTION
r_nbd_refined
0.193
0.2
597
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.18
0.2
2945
X-RAY DIFFRACTION
r_nbtor_refined
0.166
0.2
1862
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.072
0.2
1811
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.126
0.2
130
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.168
0.2
15
X-RAY DIFFRACTION
r_nbd_other
0.184
0.2
58
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.121
0.2
10
X-RAY DIFFRACTION
r_mcbond_it
6.673
16.186
1967
X-RAY DIFFRACTION
r_mcbond_other
6.655
16.181
1966
X-RAY DIFFRACTION
r_mcangle_it
7.733
21.855
2457
X-RAY DIFFRACTION
r_mcangle_other
7.733
21.86
2458
X-RAY DIFFRACTION
r_scbond_it
6.885
16.497
1861
X-RAY DIFFRACTION
r_scbond_other
6.883
16.501
1862
X-RAY DIFFRACTION
r_scangle_it
8.228
22.002
2725
X-RAY DIFFRACTION
r_scangle_other
8.227
22.006
2726
X-RAY DIFFRACTION
r_lrange_it
10.272
92.533
15958
X-RAY DIFFRACTION
r_lrange_other
10.272
92.533
15959
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.06-2.113
0.279
116
0.254
2203
X-RAY DIFFRACTION
99.7849
2.113-2.171
0.297
114
0.268
2163
X-RAY DIFFRACTION
100
2.171-2.234
0.331
109
0.261
2079
X-RAY DIFFRACTION
100
2.234-2.302
0.281
108
0.239
2042
X-RAY DIFFRACTION
100
2.302-2.378
0.301
105
0.26
1988
X-RAY DIFFRACTION
100
2.378-2.461
0.29
101
0.251
1929
X-RAY DIFFRACTION
100
2.461-2.554
0.278
97
0.253
1847
X-RAY DIFFRACTION
100
2.554-2.657
0.283
95
0.241
1799
X-RAY DIFFRACTION
100
2.657-2.775
0.273
91
0.226
1731
X-RAY DIFFRACTION
100
2.775-2.91
0.247
85
0.232
1615
X-RAY DIFFRACTION
99.9412
2.91-3.067
0.251
84
0.231
1588
X-RAY DIFFRACTION
99.9402
3.067-3.252
0.255
78
0.222
1489
X-RAY DIFFRACTION
99.8725
3.252-3.475
0.265
73
0.219
1395
X-RAY DIFFRACTION
99.9319
3.475-3.751
0.217
70
0.217
1314
X-RAY DIFFRACTION
99.9278
3.751-4.106
0.222
64
0.193
1219
X-RAY DIFFRACTION
99.9221
4.106-4.586
0.186
58
0.162
1108
X-RAY DIFFRACTION
99.9143
4.586-5.286
0.185
52
0.179
988
X-RAY DIFFRACTION
100
5.286-6.45
0.239
45
0.246
849
X-RAY DIFFRACTION
100
6.45-9.024
0.21
35
0.218
679
X-RAY DIFFRACTION
100
9.024-43.704
0.157
23
0.227
419
X-RAY DIFFRACTION
99.7743
+
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