Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.5→36.96 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.955 / WRfactor Rfree: 0.212 / WRfactor Rwork: 0.187 / SU B: 2.811 / SU ML: 0.052 / Average fsc free: 0.9709 / Average fsc work: 0.9765 / Cross valid method: THROUGHOUT / ESU R: 0.078 / ESU R Free: 0.077 Details: Hydrogens have been used if present in the input file
Rfactor
Num. reflection
% reflection
Rfree
0.2069
1010
5.028 %
Rwork
0.1838
19079
-
all
0.185
-
-
obs
-
20089
97.067 %
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: 24.414 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.527 Å2
0 Å2
0 Å2
2-
-
-0.926 Å2
-0 Å2
3-
-
-
-0.601 Å2
Refinement step
Cycle: LAST / Resolution: 1.5→36.96 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
945
0
70
104
1119
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.012
0.012
1035
X-RAY DIFFRACTION
r_bond_other_d
0.005
0.017
997
X-RAY DIFFRACTION
r_angle_refined_deg
1.794
1.734
1387
X-RAY DIFFRACTION
r_angle_other_deg
1.207
1.673
2310
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.953
5
123
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
4.611
5
3
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.182
10
167
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
17.127
10
35
X-RAY DIFFRACTION
r_chiral_restr
0.087
0.2
150
X-RAY DIFFRACTION
r_chiral_restr_other
1.355
0.2
17
X-RAY DIFFRACTION
r_gen_planes_refined
0.011
0.02
1127
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
201
X-RAY DIFFRACTION
r_nbd_refined
0.398
0.2
196
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.196
0.2
947
X-RAY DIFFRACTION
r_nbtor_refined
0.183
0.2
512
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.083
0.2
555
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.172
0.2
77
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.071
0.2
5
X-RAY DIFFRACTION
r_nbd_other
0.144
0.2
26
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.142
0.2
14
X-RAY DIFFRACTION
r_mcbond_it
2.204
1.904
510
X-RAY DIFFRACTION
r_mcbond_other
2.204
1.904
510
X-RAY DIFFRACTION
r_mcangle_it
3.535
3.433
627
X-RAY DIFFRACTION
r_mcangle_other
3.532
3.43
628
X-RAY DIFFRACTION
r_scbond_it
2.619
2.012
525
X-RAY DIFFRACTION
r_scbond_other
2.616
2.011
526
X-RAY DIFFRACTION
r_scangle_it
4.007
3.578
760
X-RAY DIFFRACTION
r_scangle_other
4.004
3.576
761
X-RAY DIFFRACTION
r_lrange_it
5.938
21.637
1182
X-RAY DIFFRACTION
r_lrange_other
5.826
19.673
1157
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
1.5-1.539
0.265
71
0.238
1376
0.239
1498
0.947
0.954
96.5955
0.222
1.539-1.581
0.275
61
0.207
1288
0.209
1447
0.952
0.964
93.2274
0.187
1.581-1.627
0.252
68
0.199
1338
0.201
1446
0.96
0.97
97.2337
0.176
1.627-1.677
0.181
71
0.19
1273
0.189
1385
0.977
0.973
97.0397
0.166
1.677-1.732
0.225
59
0.182
1249
0.184
1346
0.972
0.978
97.1768
0.159
1.732-1.792
0.195
52
0.159
1215
0.16
1302
0.977
0.982
97.3118
0.135
1.792-1.86
0.183
67
0.158
1157
0.159
1251
0.979
0.984
97.8417
0.135
1.86-1.935
0.156
88
0.155
1102
0.155
1218
0.983
0.985
97.7011
0.136
1.935-2.021
0.214
57
0.157
1042
0.16
1167
0.973
0.984
94.1731
0.138
2.021-2.12
0.165
49
0.149
1043
0.149
1107
0.987
0.986
98.645
0.134
2.12-2.234
0.206
50
0.16
1005
0.162
1069
0.972
0.984
98.6904
0.148
2.234-2.369
0.17
61
0.165
948
0.166
1024
0.977
0.982
98.5352
0.156
2.369-2.532
0.238
44
0.18
897
0.183
952
0.966
0.98
98.8445
0.174
2.532-2.733
0.252
39
0.195
837
0.198
897
0.967
0.977
97.6589
0.191
2.733-2.993
0.242
38
0.199
730
0.201
820
0.966
0.976
93.6585
0.208
2.993-3.343
0.214
41
0.192
705
0.193
757
0.96
0.977
98.5469
0.206
3.343-3.855
0.19
43
0.195
617
0.195
667
0.981
0.979
98.9505
0.214
3.855-4.709
0.203
25
0.173
559
0.174
590
0.974
0.983
98.983
0.206
4.709-6.606
0.223
19
0.205
422
0.205
465
0.974
0.977
94.8387
0.248
6.606-36.96
0.213
7
0.235
276
0.235
288
0.978
0.953
98.2639
0.302
Refinement TLS params.
Method: refined / Origin x: 5.6591 Å / Origin y: -1.8767 Å / Origin z: -14.6562 Å
11
12
13
21
22
23
31
32
33
T
0.0019 Å2
0.0008 Å2
-0.001 Å2
-
0.0151 Å2
-0.0028 Å2
-
-
0.0191 Å2
L
1.0463 °2
-0.3216 °2
-0.3374 °2
-
1.2118 °2
0.0642 °2
-
-
1.4739 °2
S
-0.0258 Å °
-0.0091 Å °
-0.0174 Å °
0.0371 Å °
0.0431 Å °
0.0261 Å °
0.0226 Å °
0.0501 Å °
-0.0174 Å °
Refinement TLS group
Selection: ALL
+
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