Resolution: 2.6→30.43 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.905 / SU B: 22.572 / SU ML: 0.223 / Cross valid method: THROUGHOUT / ESU R: 0.337 / ESU R Free: 0.287 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.28721
546
2.1 %
RANDOM
Rwork
0.23294
-
-
-
all
0.23408
25973
-
-
obs
0.23408
25427
84.16 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 64.285 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.66 Å2
0 Å2
0 Å2
2-
-
0.23 Å2
0 Å2
3-
-
-
0.43 Å2
Refinement step
Cycle: LAST / Resolution: 2.6→30.43 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3271
0
3
33
3307
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.021
0.022
3315
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
2.008
2.014
4496
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.057
5
420
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
40.979
26.719
128
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
21.794
15
647
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.396
15
12
X-RAY DIFFRACTION
r_chiral_restr
0.124
0.2
550
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.021
2380
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
0.847
1.5
2129
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.688
2
3461
X-RAY DIFFRACTION
r_scbond_it
2.91
3
1186
X-RAY DIFFRACTION
r_scangle_it
4.975
4.5
1035
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2.6→2.667 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.428
23
-
Rwork
0.303
1097
-
obs
-
-
49.96 %
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
1.0224
0.0864
-2.8395
0.0073
-0.24
7.8859
1.3078
1.5399
1.0775
-0.4011
-1.9082
-0.5888
1.7793
-0.3479
0.6005
0.93
0.2118
-0.5162
0.3388
-0.3168
0.9295
24.855
35.416
21.212
2
3.6568
-1.2439
0.0598
2.3127
-0.039
2.0991
0.0014
-0.0978
0.1749
-0.066
-0.0028
-0.1075
0.0217
0.0904
0.0014
0.3188
-0.0226
-0.0093
0.2444
-0.0056
0.2032
33.448
31.535
33.412
3
3.6523
-4.1066
1.2953
5.9537
-1.3385
1.9556
-0.0299
-0.2208
-0.2353
0.1187
0.0961
0.5009
0.1256
-0.1606
-0.0661
0.3659
-0.0591
0.0063
0.233
-0.0105
0.2641
27.626
23.624
35.142
4
3.5067
-2.4578
-1.0271
6.2359
2.4729
5.4557
-0.1106
0.0387
-0.0676
0.2498
0.0123
0.1175
0.2258
-0.0682
0.0983
0.2222
-0.0272
-0.0425
0.2861
-0.0053
0.3028
1.25
59.75
31.131
5
4.4202
-4.3329
-3.9817
5.7791
3.7858
4.2996
-0.0906
-0.2198
-0.2474
0.2614
0.0882
-0.0403
0.1323
0.1831
0.0023
0.2942
-0.0096
-0.0782
0.2985
-0.0401
0.2174
8.512
63.089
39.985
6
1.1848
-1.6627
-0.6562
5.2194
2.7279
2.6957
0.1074
-0.0379
-0.0441
-0.0707
-0.0211
-0.1847
-0.1406
-0.0435
-0.0863
0.3021
0.0048
-0.0038
0.2442
0.0093
0.219
7.027
71.067
36.278
7
4.4468
-3.0277
0.4902
9.1032
0.3998
4.1016
-0.0729
0.1159
-0.0407
0.0539
0.1355
-0.3611
0.0618
-0.1166
-0.0627
0.3889
-0.0022
0.0522
0.2076
0.0243
0.0906
3.741
103.212
28.753
8
6.5277
-3.2003
-1.378
4.002
1.8977
0.9047
-0.0095
0.2988
-0.5304
-0.6675
-0.0082
-0.9739
0.0025
0.735
0.0176
0.4269
-0.0347
0.0888
0.3001
0.0358
0.5702
21.797
90.743
30.199
9
2.3165
-2.2435
-0.037
5.9972
0.0032
1.7182
-0.1272
-0.0485
-0.1208
0.2928
0.1742
-0.247
-0.0296
-0.1026
-0.0471
0.3315
-0.0348
-0.0013
0.263
-0.0071
0.2017
7.123
93.401
36.981
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
909 - 918
2
X-RAY DIFFRACTION
2
A
919 - 978
3
X-RAY DIFFRACTION
3
A
979 - 1049
4
X-RAY DIFFRACTION
4
B
907 - 942
5
X-RAY DIFFRACTION
5
B
943 - 982
6
X-RAY DIFFRACTION
6
B
983 - 1047
7
X-RAY DIFFRACTION
7
C
908 - 937
8
X-RAY DIFFRACTION
8
C
938 - 962
9
X-RAY DIFFRACTION
9
C
963 - 1048
+
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