Resolution: 2.8→50 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.879 / SU B: 47.322 / SU ML: 0.416 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.452 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.312
3658
5 %
RANDOM
Rwork
0.254
-
-
-
obs
0.257
72512
98.63 %
-
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: 41.852 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-4.59 Å2
0 Å2
-0.86 Å2
2-
-
8.05 Å2
0 Å2
3-
-
-
-4.11 Å2
Refinement step
Cycle: LAST / Resolution: 2.8→50 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
17286
0
24
299
17609
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.008
0.021
17829
X-RAY DIFFRACTION
r_angle_refined_deg
1.181
1.952
24354
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.096
5
2283
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.863
23.625
742
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.361
15
2627
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.709
15
104
X-RAY DIFFRACTION
r_chiral_restr
0.079
0.2
2671
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
13798
X-RAY DIFFRACTION
r_nbd_refined
0.234
0.2
8488
X-RAY DIFFRACTION
r_nbtor_refined
0.303
0.2
11899
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.164
0.2
719
X-RAY DIFFRACTION
r_metal_ion_refined
0.122
0.2
45
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.259
0.2
102
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.178
0.2
10
X-RAY DIFFRACTION
r_mcbond_it
0.329
1.5
11713
X-RAY DIFFRACTION
r_mcangle_it
0.59
2
18514
X-RAY DIFFRACTION
r_scbond_it
0.771
3
6739
X-RAY DIFFRACTION
r_scangle_it
1.261
4.5
5840
LS refinement shell
Resolution: 2.8→2.873 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.419
254
-
Rwork
0.362
5012
-
all
-
5266
-
obs
-
-
97.75 %
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
4.3442
0.4411
-0.7382
0.6923
0.3603
4.9012
0.0031
0.2115
-0.133
0.0955
0.0225
0.06
0.1051
0.4749
-0.0257
-0.3092
0.0515
0.0063
-0.3517
0.0175
-0.2462
42.021
-13.918
98.251
2
6.9672
0.0145
-0.9511
1.432
-1.3924
3.6293
0.159
0.347
0.2305
0.0421
-0.0394
0.0576
-0.0655
0.4793
-0.1197
-0.2959
-0.0598
-0.0574
0.1023
-0.0373
-0.0842
21.944
-13.49
63.651
3
3.4684
-0.2711
-0.6665
0.8184
-0.4473
4.516
-0.0283
-0.0063
-0.0887
-0.0734
0.0039
-0.0431
0.0194
-0.3335
0.0244
-0.3364
-0.0598
-0.0137
-0.0705
-0.1119
-0.201
-21.541
-13.733
90.116
4
5.7862
0.6874
-1.2097
1.3658
0.9567
3.9744
0.1008
-0.3758
0.0125
-0.0532
-0.0569
-0.035
-0.1521
-0.5532
-0.0439
-0.2579
0.1215
-0.0362
-0.3781
0.0647
-0.0759
-1.321
-13.587
124.577
5
4.5488
-0.0511
-1.1185
0.5476
-0.7579
7.8598
0.0509
-0.3266
-0.0686
-0.0448
-0.0491
-0.0014
0.3615
-0.5434
-0.0018
-0.1192
-0.0693
0.0067
-0.6307
-0.045
-0.1418
31.689
-13.68
150.97
6
6.4226
0.3458
-1.176
1.4693
0.4135
6.3518
-0.1885
0.5655
-0.1029
-0.0977
0.1073
0.0454
-0.2896
0.121
0.0813
-0.2359
-0.0116
-0.0497
0.0929
-0.01
-0.1823
75.372
-11.103
61.549
7
7.3901
-0.3727
-1.1699
1.076
-0.042
5.9319
-0.2179
-0.6514
-0.2477
0.1287
0.0635
-0.1271
-0.1682
0.3864
0.1544
-0.2572
-0.0353
0.0012
-0.273
-0.034
-0.2046
-55.12
-11.67
126.752
8
3.3268
0.1299
-1.1576
0.5178
0.8254
13.4072
-0.0741
-0.1692
-0.0123
0.0036
-0.1475
0.0076
0.6865
1.8235
0.2216
-0.1588
0.1239
-0.0149
0.0186
0.0727
-0.1452
-11.338
-14.599
37.124
9
0.0015
0.0057
0.0083
0.0216
0.0324
0.0725
0.0088
0.1248
-0.0113
-0.0031
0.0006
0.0193
-0.0082
-0.0197
-0.0094
0.4242
0.0528
-0.0157
0.1934
0.0516
0.4871
9.365
-12.3823
93.7347
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
215 - 429
2
X-RAY DIFFRACTION
1
A
430 - 507
3
X-RAY DIFFRACTION
2
B
216 - 429
4
X-RAY DIFFRACTION
2
B
430 - 507
5
X-RAY DIFFRACTION
3
C
215 - 429
6
X-RAY DIFFRACTION
3
C
430 - 507
7
X-RAY DIFFRACTION
4
D
216 - 429
8
X-RAY DIFFRACTION
4
D
430 - 507
9
X-RAY DIFFRACTION
5
E
218 - 429
10
X-RAY DIFFRACTION
5
E
430 - 509
11
X-RAY DIFFRACTION
6
F
215 - 429
12
X-RAY DIFFRACTION
6
F
430 - 507
13
X-RAY DIFFRACTION
7
G
215 - 429
14
X-RAY DIFFRACTION
7
G
430 - 507
15
X-RAY DIFFRACTION
8
H
217 - 429
16
X-RAY DIFFRACTION
8
H
430 - 508
17
X-RAY DIFFRACTION
9
A
510 - 560
18
X-RAY DIFFRACTION
9
C
510 - 545
19
X-RAY DIFFRACTION
9
B
510 - 546
20
X-RAY DIFFRACTION
9
E
510 - 530
21
X-RAY DIFFRACTION
9
D
510 - 572
22
X-RAY DIFFRACTION
9
G
510 - 537
23
X-RAY DIFFRACTION
9
F
510 - 535
24
X-RAY DIFFRACTION
9
H
510 - 545
+
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