Resolution: 3.14→48.79 Å / Cor.coef. Fo:Fc: 0.903 / Cor.coef. Fo:Fc free: 0.871 / SU B: 30.828 / SU ML: 0.237 / Cross valid method: THROUGHOUT / ESU R: 1.279 / ESU R Free: 0.391 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24818
2644
5.1 %
RANDOM
Rwork
0.20881
-
-
-
obs
0.2108
49285
93.8 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 71.158 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-6.88 Å2
-0 Å2
0 Å2
2-
-
3.49 Å2
0 Å2
3-
-
-
3.38 Å2
Refinement step
Cycle: LAST / Resolution: 3.14→48.79 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
11270
0
228
6
11504
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.022
11710
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.391
2.002
15792
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.018
5
1530
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.255
25.152
330
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
18.61
15
1850
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
X-RAY DIFFRACTION
r_chiral_restr
0.103
0.2
1950
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.021
8230
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
0.426
1.5
7644
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
0.802
2
12054
X-RAY DIFFRACTION
r_scbond_it
1.198
3
4066
X-RAY DIFFRACTION
r_scangle_it
2.114
4.5
3738
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 3.14→3.222 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.408
182
-
Rwork
0.342
3508
-
obs
-
-
95.2 %
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
1.9299
-0.5739
-0.3301
1.3228
0.2194
2.1066
0.4082
-0.0346
0.626
-0.1666
-0.0831
-0.3089
-0.4408
0.3136
-0.3251
0.3559
-0.095
0.0835
0.1901
-0.0623
0.3837
36.431
59.774
20.766
2
1.2609
-0.3489
-0.6021
1.4871
-0.2319
1.9469
0.3845
-0.3401
0.4125
0.1356
-0.0642
-0.2438
-0.4502
0.4312
-0.3203
0.4271
-0.1414
0.0534
0.2507
-0.2375
0.4018
33.981
62.074
39.066
3
1.1742
-0.4413
-0.845
2.2125
-0.6137
1.2515
0.2504
-0.56
0.3502
0.5654
-0.1659
-0.2796
-0.4931
0.4479
-0.0846
0.5389
-0.1282
-0.0245
0.4781
-0.2894
0.2942
31.596
53.194
55.301
4
1.4822
-0.2041
-1.0817
2.6901
0.1414
1.4915
0.1736
-0.5916
0.0345
0.7638
-0.132
-0.2806
-0.1208
0.5529
-0.0416
0.5729
-0.0277
-0.0817
0.5776
-0.0439
0.1873
30.188
36.488
63.338
5
1.3604
-0.3045
-0.8551
1.7503
0.6312
1.4539
-0.0553
-0.678
-0.1289
0.6711
0.0495
-0.1787
0.1809
0.5549
0.0057
0.5517
0.097
-0.0645
0.5404
0.2173
0.2686
30.247
18.224
59.871
6
-0.0291
0.4023
-1.2685
0.9752
-0.2836
1.7052
-0.047
-0.4025
-0.2398
0.4867
-0.0495
-0.2017
0.4303
0.462
0.0965
0.481
0.1622
-0.023
0.3599
0.2137
0.4177
31.796
5.435
46.353
7
0.5028
0.4909
-0.5171
1.704
-0.2634
1.7487
-0.0372
-0.0469
-0.461
0.143
-0.0391
-0.2674
0.5363
0.3369
0.0763
0.3486
0.1368
0.0486
0.2189
0.124
0.3902
34.259
2.926
28.107
8
2.6466
0.7845
0.4212
1.6906
0.0021
1.4907
0.1167
-0.033
-0.3962
-0.1148
-0.08
-0.1748
0.396
0.2982
-0.0366
0.2748
0.0929
0.043
0.2098
0.0036
0.1732
36.732
11.785
11.919
9
1.3924
0.1142
0.3084
0.6907
-0.0248
0.5212
0.0486
0.1788
-0.0837
-0.1973
-0.0492
-0.116
0.1183
0.1349
0.0006
0.2016
0.0287
0.0388
0.3075
-0.005
0.0754
38.085
28.567
4.087
10
1.0425
-0.1937
-0.4646
0.6349
0.5686
0.9535
0.122
0.0023
0.399
-0.2326
-0.0002
-0.1295
-0.1705
0.088
-0.1218
0.2685
-0.0268
0.0603
0.2416
0.0731
0.1695
38.022
46.898
7.376
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 156
2
X-RAY DIFFRACTION
2
B
1 - 156
3
X-RAY DIFFRACTION
3
C
1 - 156
4
X-RAY DIFFRACTION
4
D
1 - 156
5
X-RAY DIFFRACTION
5
E
1 - 156
6
X-RAY DIFFRACTION
6
F
1 - 156
7
X-RAY DIFFRACTION
7
G
1 - 156
8
X-RAY DIFFRACTION
8
H
1 - 156
9
X-RAY DIFFRACTION
9
I
1 - 156
10
X-RAY DIFFRACTION
10
J
1 - 156
+
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