Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2→45.964 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.951 / SU B: 4.009 / SU ML: 0.109 / Cross valid method: THROUGHOUT / ESU R: 0.161 / ESU R Free: 0.137 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2083
1947
4.832 %
Rwork
0.1873
38344
-
all
0.188
-
-
obs
-
40291
98.371 %
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: 36.224 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.561 Å2
0 Å2
0.936 Å2
2-
-
-1.759 Å2
0 Å2
3-
-
-
-1.161 Å2
Refinement step
Cycle: LAST / Resolution: 2→45.964 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3676
0
182
126
3984
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.012
3968
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.016
3156
X-RAY DIFFRACTION
r_angle_refined_deg
1.991
1.734
5494
X-RAY DIFFRACTION
r_angle_other_deg
0.538
1.556
7296
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.705
5
484
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
9.206
5
16
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.205
10
500
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
16.864
10
168
X-RAY DIFFRACTION
r_chiral_restr
0.07
0.2
565
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
4500
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
840
X-RAY DIFFRACTION
r_nbd_refined
0.212
0.2
719
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.208
0.2
2972
X-RAY DIFFRACTION
r_nbtor_refined
0.204
0.2
1938
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.089
0.2
2006
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.152
0.2
150
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.059
0.2
3
X-RAY DIFFRACTION
r_nbd_other
0.125
0.2
24
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.152
0.2
6
X-RAY DIFFRACTION
r_mcbond_it
3.221
3.604
1940
X-RAY DIFFRACTION
r_mcbond_other
3.22
3.605
1941
X-RAY DIFFRACTION
r_mcangle_it
4.471
5.394
2420
X-RAY DIFFRACTION
r_mcangle_other
4.47
5.396
2421
X-RAY DIFFRACTION
r_scbond_it
5.895
4.395
2028
X-RAY DIFFRACTION
r_scbond_other
5.479
4.264
1975
X-RAY DIFFRACTION
r_scangle_it
9.129
6.641
3074
X-RAY DIFFRACTION
r_scangle_other
8.435
6.401
2985
X-RAY DIFFRACTION
r_lrange_it
10.911
46.668
4513
X-RAY DIFFRACTION
r_lrange_other
10.346
45.587
4445
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
2-2.052
0.301
139
0.243
2852
0.246
3020
0.938
0.957
99.0397
0.235
2.052-2.108
0.302
93
0.241
2742
0.243
2870
0.93
0.957
98.7805
0.229
2.108-2.169
0.258
115
0.234
2704
0.235
2859
0.952
0.96
98.6009
0.221
2.169-2.236
0.204
173
0.215
2579
0.214
2795
0.971
0.968
98.4615
0.199
2.236-2.309
0.268
132
0.204
2548
0.207
2715
0.949
0.97
98.7109
0.19
2.309-2.39
0.253
112
0.194
2453
0.196
2587
0.956
0.976
99.1496
0.179
2.39-2.479
0.244
116
0.181
2346
0.184
2493
0.968
0.978
98.7565
0.165
2.479-2.58
0.217
85
0.181
2256
0.182
2405
0.976
0.981
97.3389
0.162
2.58-2.695
0.226
95
0.192
2056
0.194
2312
0.964
0.977
93.0363
0.175
2.695-2.826
0.245
114
0.173
2105
0.177
2225
0.964
0.981
99.7303
0.162
2.826-2.978
0.24
76
0.166
2014
0.169
2097
0.96
0.981
99.6662
0.157
2.978-3.158
0.204
129
0.182
1907
0.183
2041
0.977
0.979
99.755
0.176
3.158-3.375
0.189
73
0.187
1794
0.187
1874
0.985
0.978
99.6265
0.184
3.375-3.644
0.21
132
0.176
1583
0.179
1730
0.978
0.981
99.1329
0.177
3.644-3.989
0.21
91
0.159
1516
0.161
1623
0.979
0.986
99.0142
0.165
3.989-4.455
0.186
85
0.166
1403
0.167
1509
0.978
0.984
98.6084
0.179
4.455-5.137
0.155
71
0.166
1097
0.165
1278
0.985
0.986
91.3928
0.183
5.137-6.271
0.216
66
0.18
1049
0.181
1123
0.963
0.981
99.2876
0.199
6.271-8.788
0.107
38
0.199
832
0.193
873
0.993
0.976
99.6564
0.227
8.788-45.964
0.319
12
0.254
508
0.256
525
0.891
0.96
99.0476
0.289
+
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