Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.6→36.715 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.953 / WRfactor Rfree: 0.197 / WRfactor Rwork: 0.176 / SU B: 4.606 / SU ML: 0.075 / Average fsc free: 0.9621 / Average fsc work: 0.9665 / Cross valid method: THROUGHOUT / ESU R: 0.096 / ESU R Free: 0.092 Details: Hydrogens have been used if present in the input file
Rfactor
Num. reflection
% reflection
Rfree
0.2105
779
4.989 %
Rwork
0.186
14836
-
all
0.187
-
-
obs
-
15615
99.459 %
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: 24.129 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.949 Å2
0 Å2
0 Å2
2-
-
-1.304 Å2
-0 Å2
3-
-
-
-0.645 Å2
Refinement step
Cycle: LAST / Resolution: 1.6→36.715 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
940
0
70
54
1064
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.012
1029
X-RAY DIFFRACTION
r_bond_other_d
0.005
0.017
968
X-RAY DIFFRACTION
r_angle_refined_deg
1.726
1.731
1384
X-RAY DIFFRACTION
r_angle_other_deg
1.206
1.667
2240
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
8.241
5
123
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
16.686
5
3
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.915
10
151
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
15.877
10
37
X-RAY DIFFRACTION
r_chiral_restr
0.076
0.2
150
X-RAY DIFFRACTION
r_chiral_restr_other
1.345
0.2
17
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.02
1137
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
203
X-RAY DIFFRACTION
r_nbd_refined
0.412
0.2
201
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.195
0.2
927
X-RAY DIFFRACTION
r_nbtor_refined
0.181
0.2
526
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.081
0.2
534
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.177
0.2
61
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.204
0.2
12
X-RAY DIFFRACTION
r_nbd_other
0.198
0.2
39
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.138
0.2
7
X-RAY DIFFRACTION
r_mcbond_it
1.744
1.735
510
X-RAY DIFFRACTION
r_mcbond_other
1.743
1.735
510
X-RAY DIFFRACTION
r_mcangle_it
2.899
3.116
627
X-RAY DIFFRACTION
r_mcangle_other
2.897
3.114
628
X-RAY DIFFRACTION
r_scbond_it
2.235
1.891
519
X-RAY DIFFRACTION
r_scbond_other
2.233
1.891
520
X-RAY DIFFRACTION
r_scangle_it
3.552
3.365
757
X-RAY DIFFRACTION
r_scangle_other
3.55
3.364
758
X-RAY DIFFRACTION
r_lrange_it
5.333
20.273
1167
X-RAY DIFFRACTION
r_lrange_other
5.341
20.244
1161
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
1.6-1.641
0.334
51
0.291
1080
0.293
1142
0.9
0.911
99.0368
0.282
1.641-1.686
0.299
46
0.288
1069
0.288
1126
0.914
0.92
99.0231
0.275
1.686-1.735
0.205
46
0.26
1019
0.257
1071
0.955
0.942
99.4398
0.242
1.735-1.788
0.24
63
0.218
965
0.219
1029
0.956
0.962
99.9028
0.195
1.788-1.847
0.254
52
0.205
966
0.207
1022
0.957
0.967
99.6086
0.18
1.847-1.912
0.245
62
0.188
910
0.191
976
0.956
0.976
99.5902
0.166
1.912-1.984
0.159
51
0.158
903
0.158
958
0.986
0.983
99.5825
0.135
1.984-2.064
0.196
49
0.155
885
0.158
942
0.974
0.983
99.1507
0.131
2.064-2.156
0.164
41
0.155
832
0.155
876
0.984
0.985
99.6575
0.137
2.156-2.261
0.213
37
0.163
796
0.165
836
0.975
0.983
99.6412
0.144
2.261-2.382
0.202
38
0.165
774
0.167
813
0.976
0.983
99.877
0.147
2.382-2.526
0.211
51
0.17
712
0.173
765
0.98
0.983
99.7386
0.148
2.526-2.7
0.214
33
0.176
691
0.178
732
0.978
0.981
98.9071
0.157
2.7-2.915
0.258
37
0.185
634
0.188
672
0.973
0.979
99.8512
0.169
2.915-3.191
0.209
29
0.185
604
0.186
634
0.968
0.978
99.8423
0.175
3.191-3.564
0.194
30
0.177
539
0.178
570
0.974
0.981
99.8246
0.174
3.564-4.109
0.223
17
0.179
495
0.18
520
0.971
0.979
98.4615
0.185
4.109-5.017
0.207
23
0.161
413
0.164
439
0.972
0.985
99.3166
0.167
5.017-7.03
0.253
12
0.224
347
0.225
362
0.975
0.971
99.1713
0.231
7.03-36.715
0.13
11
0.216
202
0.21
215
0.975
0.964
99.0698
0.231
Refinement TLS params.
Method: refined / Origin x: -5.2027 Å / Origin y: -2.9569 Å / Origin z: 15.0401 Å
11
12
13
21
22
23
31
32
33
T
0.0029 Å2
0.0018 Å2
-0.0032 Å2
-
0.0406 Å2
-0.0065 Å2
-
-
0.0429 Å2
L
1.3222 °2
0.274 °2
-0.2692 °2
-
1.183 °2
-0.0515 °2
-
-
1.8007 °2
S
-0.039 Å °
0.0078 Å °
-0.0122 Å °
-0.0508 Å °
-0.0075 Å °
0.0388 Å °
-0.002 Å °
-0.0562 Å °
0.0465 Å °
Refinement TLS group
Selection: ALL
+
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