Resolution: 3.1→33.386 Å / Cor.coef. Fo:Fc: 0.93 / Cor.coef. Fo:Fc free: 0.919 / SU B: 22.498 / SU ML: 0.373 / Cross valid method: FREE R-VALUE / ESU R Free: 0.437 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.229
468
4.747 %
RANDOM
Rwork
0.2152
-
-
-
all
0.216
-
-
-
obs
-
9858
93.114 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parameters
Biso mean: 71.564 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.871 Å2
0 Å2
0 Å2
2-
-
1.617 Å2
0 Å2
3-
-
-
-3.488 Å2
Refinement step
Cycle: LAST / Resolution: 3.1→33.386 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3168
0
106
10
3284
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.013
3337
X-RAY DIFFRACTION
r_bond_other_d
0.003
0.017
3142
X-RAY DIFFRACTION
r_ext_dist_refined_d
0
0.01
1
X-RAY DIFFRACTION
r_angle_refined_deg
1.275
1.647
4541
X-RAY DIFFRACTION
r_angle_other_deg
0.601
1.572
7176
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.592
5
417
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.275
20.476
147
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.645
15
470
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.462
15
21
X-RAY DIFFRACTION
r_chiral_restr
0.047
0.2
469
X-RAY DIFFRACTION
r_chiral_restr_other
1.622
0.2
8
X-RAY DIFFRACTION
r_gen_planes_refined
0.052
0.02
3701
X-RAY DIFFRACTION
r_gen_planes_other
0.045
0.02
746
X-RAY DIFFRACTION
r_nbd_refined
0.222
0.2
924
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.2
0.2
3097
X-RAY DIFFRACTION
r_nbtor_refined
0.18
0.2
1732
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.088
0.2
1391
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.174
0.2
92
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.183
0.2
2
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.182
0.2
22
X-RAY DIFFRACTION
r_nbd_other
0.223
0.2
70
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.104
0.2
2
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
3.1-3.18
0.375
33
0.319
690
0.321
775
0.687
0.69
93.2903
0.301
3.18-3.266
0.353
35
0.312
656
0.314
720
0.711
0.757
95.9722
0.288
3.266-3.36
0.303
29
0.268
667
0.27
738
0.856
0.837
94.3089
0.244
3.36-3.462
0.285
32
0.268
597
0.268
677
0.867
0.866
92.9099
0.236
3.462-3.575
0.332
32
0.24
618
0.244
690
0.777
0.877
94.2029
0.205
3.575-3.698
0.182
20
0.207
593
0.206
660
0.942
0.913
92.8788
0.174
3.698-3.836
0.229
25
0.207
571
0.208
639
0.918
0.93
93.2707
0.18
3.836-3.991
0.213
38
0.19
531
0.192
601
0.927
0.945
94.6755
0.168
3.991-4.166
0.192
29
0.194
543
0.194
608
0.957
0.941
94.0789
0.168
4.166-4.365
0.194
28
0.185
493
0.186
558
0.953
0.946
93.3692
0.174
4.365-4.597
0.195
31
0.191
487
0.191
554
0.95
0.952
93.5018
0.176
4.597-4.87
0.198
16
0.171
452
0.172
511
0.958
0.955
91.5851
0.158
4.87-5.199
0.263
26
0.189
433
0.192
497
0.92
0.952
92.3541
0.175
5.199-5.604
0.226
18
0.215
406
0.215
462
0.953
0.946
91.7749
0.195
5.604-6.122
0.276
12
0.254
378
0.255
418
0.938
0.941
93.3014
0.226
6.122-6.815
0.285
18
0.24
343
0.242
388
0.952
0.941
93.0412
0.216
6.815-7.816
0.144
10
0.19
310
0.188
350
0.971
0.961
91.4286
0.197
7.816-9.444
0.172
12
0.16
270
0.16
304
0.971
0.968
92.7632
0.174
9.444-12.851
0.141
16
0.198
215
0.194
258
0.968
0.951
89.5349
0.222
12.851-33.386
0.411
8
0.324
136
0.329
165
0.756
0.885
87.2727
0.353
+
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