Resolution: 3→49.795 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.89 / SU B: 41.69 / SU ML: 0.349 / Cross valid method: THROUGHOUT / ESU R Free: 0.462 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2626
508
4.444 %
Rwork
0.1859
10924
-
all
0.189
-
-
obs
-
11432
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: 60.364 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.463 Å2
-0.731 Å2
-0 Å2
2-
-
-1.463 Å2
0 Å2
3-
-
-
4.745 Å2
Refinement step
Cycle: LAST / Resolution: 3→49.795 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3580
0
37
23
3640
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.013
3712
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
3415
X-RAY DIFFRACTION
r_angle_refined_deg
1.287
1.658
5034
X-RAY DIFFRACTION
r_angle_other_deg
1.135
1.59
7917
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
8.673
5
431
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.741
21.759
216
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
19.605
15
626
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.413
15
30
X-RAY DIFFRACTION
r_chiral_restr
0.055
0.2
466
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.02
4133
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
823
X-RAY DIFFRACTION
r_nbd_refined
0.235
0.2
886
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.225
0.2
3570
X-RAY DIFFRACTION
r_nbtor_refined
0.178
0.2
1749
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.083
0.2
1805
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.181
0.2
109
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.058
0.2
3
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.115
0.2
9
X-RAY DIFFRACTION
r_nbd_other
0.216
0.2
34
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.113
0.2
2
X-RAY DIFFRACTION
r_mcbond_it
3.117
5.112
1745
X-RAY DIFFRACTION
r_mcbond_other
3.104
5.11
1744
X-RAY DIFFRACTION
r_mcangle_it
5.202
7.648
2169
X-RAY DIFFRACTION
r_mcangle_other
5.202
7.651
2170
X-RAY DIFFRACTION
r_scbond_it
3.037
5.48
1967
X-RAY DIFFRACTION
r_scbond_other
3.037
5.48
1968
X-RAY DIFFRACTION
r_scangle_it
4.99
8.102
2865
X-RAY DIFFRACTION
r_scangle_other
4.99
8.103
2866
X-RAY DIFFRACTION
r_lrange_it
8.17
59.265
4263
X-RAY DIFFRACTION
r_lrange_other
8.169
59.27
4264
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
3-3.078
0.349
35
0.258
792
0.261
828
0.764
0.821
99.8792
0.222
3.078-3.162
0.304
21
0.254
777
0.255
798
0.825
0.841
100
0.221
3.162-3.253
0.225
39
0.228
734
0.228
773
0.881
0.885
100
0.195
3.253-3.353
0.384
33
0.205
722
0.21
755
0.797
0.906
100
0.166
3.353-3.462
0.253
36
0.187
702
0.19
738
0.919
0.932
100
0.159
3.462-3.583
0.203
33
0.177
694
0.178
727
0.934
0.94
100
0.149
3.583-3.718
0.283
54
0.172
626
0.18
680
0.905
0.943
100
0.15
3.718-3.868
0.276
30
0.176
632
0.181
662
0.907
0.942
100
0.149
3.868-4.039
0.184
30
0.164
624
0.165
654
0.942
0.952
100
0.148
4.039-4.235
0.285
22
0.157
580
0.161
602
0.9
0.955
100
0.141
4.235-4.462
0.195
24
0.155
567
0.157
591
0.952
0.96
100
0.141
4.462-4.731
0.241
26
0.14
534
0.144
560
0.936
0.967
100
0.128
4.731-5.054
0.266
37
0.177
492
0.183
529
0.919
0.952
100
0.157
5.054-5.454
0.312
16
0.203
480
0.208
496
0.942
0.94
100
0.182
5.454-5.968
0.174
8
0.208
452
0.207
460
0.902
0.94
100
0.183
5.968-6.66
0.414
24
0.201
393
0.212
417
0.914
0.945
100
0.18
6.66-7.668
0.329
17
0.201
366
0.206
383
0.921
0.946
100
0.181
7.668-9.336
0.259
9
0.167
330
0.169
339
0.922
0.97
100
0.162
9.336-12.977
0.128
6
0.168
259
0.167
265
0.985
0.975
100
0.17
12.977-49.795
0.285
8
0.292
168
0.292
176
0.936
0.94
100
0.273
Refinement TLS params.
Method: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
0.3445
0.1203
-0.17
1.6934
0.7683
1.3485
-0.0461
0.0108
0.0347
0.1266
-0.012
0.0575
-0.0242
-0.0589
0.058
0.0872
-0.0172
0.022
0.0134
-0.01
0.1203
-35.1384
28.8107
28.3691
2
0.0181
0.1186
0.0848
1.1657
0.657
1.4169
-0.0272
0.0203
-0.0137
0.0385
0.0589
-0.0457
0.0207
-0.0941
-0.0317
0.0995
-0.0636
0.0203
0.0646
-0.0177
0.1619
-32.712
8.6855
3.7264
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
ALL
A
368 - 572
2
X-RAY DIFFRACTION
2
ALL
B
117 - 401
+
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