Resolution: 1.5→30 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.951 / SU B: 2.147 / SU ML: 0.043 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.077 / ESU R Free: 0.074 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: TLS refinement used. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. Both Refmac and CNS are used for refinement
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.194
4789
5 %
THIN RESOLUTION SHELLS
Rwork
0.176
-
-
-
all
0.177
94977
-
-
obs
0.177
94977
97.65 %
-
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: 11.782 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0 Å2
0 Å2
-0.56 Å2
2-
-
-0.03 Å2
0 Å2
3-
-
-
0.02 Å2
Refinement step
Cycle: LAST / Resolution: 1.5→30 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4013
868
7
576
5464
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.008
0.021
5131
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.189
2.168
7101
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.853
5
511
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.883
25.355
211
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.533
15
797
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.227
15
19
X-RAY DIFFRACTION
r_chiral_restr
0.074
0.2
773
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
3597
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
0.192
0.2
2137
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
0.303
0.2
3448
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.111
0.2
494
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
0.109
0.2
24
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.172
0.2
45
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.151
0.2
21
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
0.794
1.5
2571
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
1.118
2
4052
X-RAY DIFFRACTION
r_scbond_it
1.729
3
3198
X-RAY DIFFRACTION
r_scangle_it
2.403
4.5
3049
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 1.5→1.54 Å / Total num. of bins used: 20
Rfactor
Num. reflection
Rfree
0.221
355
Rwork
0.204
6384
obs
-
6384
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
0.3393
-0.0413
0.0024
0.2117
-0.1196
0.3441
-0.0179
-0.0168
-0.039
0.011
-0.0273
-0.0578
0
0.0305
0.0452
0.0367
-0.0025
0.0282
0.0348
-0.0007
0.0473
73.593
-39.921
6.336
2
0.4346
-0.1146
-0.0169
0.4238
-0.1126
0.1674
-0.0092
0.0024
0.0128
0.0069
0.0175
0.0005
-0.0158
-0.0146
-0.0083
0.0509
0.0041
0.0272
0.0365
0.0012
0.026
51.164
-28.659
4.183
3
0.9386
-0.1018
0.1633
0.1601
-0.0482
0.6176
0.0483
0.0091
-0.0898
0.0296
-0.043
-0.0357
0.0298
0.0989
-0.0053
0.0352
0.0023
0.0136
0.0368
-0.0082
0.0368
83.219
-11.57
40.568
4
0.5498
0.0186
0.0572
0.4284
-0.2314
0.6258
0.0094
0.0466
-0.0035
-0.028
0.0163
0.006
-0.0299
-0.0189
-0.0257
0.0547
0.0039
0.0179
0.0448
-0.0103
0.0031
63.16
-0.213
30.611
5
0.7296
-0.199
-0.0685
0.3115
0.2606
0.3326
0.0328
0.0558
0.0286
-0.0206
0.0013
-0.092
-0.0563
-0.0081
-0.0341
0.0601
-0.0021
0.0227
0.0415
0.0006
0.0279
62.545
-28.208
-1.087
6
0.5933
-0.2998
0.2644
0.5781
-0.0272
0.5369
0.0789
0.1426
-0.0319
-0.0573
-0.0727
-0.119
-0.0032
0.0678
-0.0062
0.0538
0.0067
0.0258
0.0654
-0.0216
0.0112
74.279
-5.01
26.752
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Label asym-ID
Auth seq-ID
Label seq-ID
1
X-RAY DIFFRACTION
1
A
E
0 - 65
3 - 68
2
X-RAY DIFFRACTION
1
A
E
161 - 190
164 - 193
3
X-RAY DIFFRACTION
1
A
E
232 - 245
235 - 248
4
X-RAY DIFFRACTION
2
A
E
66 - 160
69 - 163
5
X-RAY DIFFRACTION
2
A
E
191 - 231
194 - 234
6
X-RAY DIFFRACTION
3
B
F
-1 - 65
2 - 68
7
X-RAY DIFFRACTION
3
B
F
161 - 190
164 - 193
8
X-RAY DIFFRACTION
3
B
F
232 - 245
235 - 248
9
X-RAY DIFFRACTION
4
B
F
66 - 160
69 - 163
10
X-RAY DIFFRACTION
4
B
F
191 - 231
194 - 234
11
X-RAY DIFFRACTION
5
C
A
-5 - 4
2 - 11
12
X-RAY DIFFRACTION
5
D
B
-5 - 5
1 - 11
13
X-RAY DIFFRACTION
6
E
C
-6 - 4
1 - 11
14
X-RAY DIFFRACTION
6
F
D
-5 - 5
1 - 11
+
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