The asymmetric unit contains 8 complexes of anti-huntingtin VL domain in complex with the huntingtin fragment 5-18.
-
Components
#1: Antibody
anti-huntingtinVLdomain
Mass: 12860.970 Da / Num. of mol.: 8 / Fragment: anti-huntingtin VL domain / Mutation: G112A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Strain: Phage display library / synthetic / Gene: VL12.3 / Plasmid: pASK75(T7RBS)his / Production host: Escherichia coli (E. coli) / Strain (production host): JM83
#2: Protein/peptide
Huntingtin / Huntington disease protein / HD protein
Mass: 1689.003 Da / Num. of mol.: 8 / Fragment: huntingtin peptide / Source method: obtained synthetically Details: The huntingtin fragment 5-18 was obtained by peptide synthesis. This sequence occurs naturally in humans. References: UniProt: P42858
Resolution: 2.6→19.86 Å / Cor.coef. Fo:Fc: 0.901 / Cor.coef. Fo:Fc free: 0.827 / SU B: 33.014 / SU ML: 0.318 / Cross valid method: THROUGHOUT / ESU R Free: 0.442 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27804
1221
5.1 %
RANDOM
Rwork
0.21564
-
-
-
obs
0.21885
22868
88.93 %
-
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: 23.953 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-2.48 Å2
0 Å2
-0.34 Å2
2-
-
3.5 Å2
0 Å2
3-
-
-
-1.13 Å2
Refinement step
Cycle: LAST / Resolution: 2.6→19.86 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7448
0
0
204
7652
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.005
0.022
7584
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
0.828
1.957
10298
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.459
5
975
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.311
24.904
314
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.888
15
1209
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.622
15
40
X-RAY DIFFRACTION
r_chiral_restr
0.054
0.2
1167
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.021
5732
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
1.5
4907
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
0
2.5
7866
X-RAY DIFFRACTION
r_scbond_it
0.003
3.5
2677
X-RAY DIFFRACTION
r_scangle_it
0.005
10
2432
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→2.666 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.334
101
-
Rwork
0.248
1720
-
obs
-
-
91.69 %
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
1.7939
-0.6452
0.1978
1.4392
-0.2746
2.5443
0.0198
-0.0697
-0.0356
-0.0128
0.0258
0.074
-0.0686
-0.0141
-0.0456
0.0537
-0.0121
-0.0215
0.0605
0.0021
0.0856
8.4383
-23.5116
-49.192
2
5.5849
1.8766
0.5344
0.9142
1.9359
10.9475
0.0403
-0.2048
-0.4693
0.1382
0.0162
-0.1681
0.7985
0.5241
-0.0565
0.1987
0.0551
0.0333
0.0601
0.0497
0.1899
21.2161
-29.5282
-48.8554
3
2.6265
-0.135
-0.0565
2.0587
0.55
2.2192
0.0571
-0.1485
0.0525
0.0775
0.0515
-0.1553
-0.0206
0.0914
-0.1085
0.0904
-0.0306
0.0107
0.1131
0.0052
0.0843
-15.2189
-14.5662
-45.5888
4
2.8088
-3.9144
5.3238
9.2127
-3.9114
13.5789
-0.3128
-0.4377
-0.0078
0.5715
0.1922
0.288
-1.044
-1.2657
0.1205
0.3328
-0.0331
0.2046
0.2178
-0.0595
0.3323
-27.7097
-8.3725
-44.8704
5
2.2931
0.9342
-0.4809
2.043
-0.2244
2.2536
0.0458
-0.0133
-0.1514
0.0548
-0.0343
-0.2055
0.2294
0.2271
-0.0114
0.1481
0.0323
-0.036
0.0755
-0.0214
0.0707
-16.2325
-25.1427
-68.2808
6
10.01
-4.8135
1.8504
3.0655
-0.6329
19.5643
0.2615
0.7971
-0.7542
-0.2763
-0.072
0.4485
1.1371
-0.6412
-0.1895
0.3164
-0.0677
0.0776
0.2317
-0.0134
0.1763
-29.4926
-30.5774
-68.2873
7
1.945
-0.3836
0.2336
1.1094
-1.2904
3.7457
0.0032
0.0333
-0.0525
0.1235
0.0091
0.1299
-0.0406
-0.0654
-0.0123
0.067
-0.01
-0.0088
0.0738
-0.0206
0.0729
7.6531
-15.7266
-73.0683
8
7.8577
5.1248
6.8658
4.6806
8.6344
19.0199
0.4252
0.0908
0.0904
0.0163
0.3898
-0.2896
-0.2885
1.0525
-0.815
0.2568
0.0402
0.079
0.2238
0.0372
0.3541
20.549
-9.6217
-73.8208
9
1.6446
-0.7611
0.26
1.1889
-0.5097
1.7829
-0.0865
-0.0873
-0.0059
-0.0716
0.0223
0.0785
-0.0392
0.0627
0.0643
0.0441
-0.0062
-0.0017
0.0621
-0.0006
0.06
2.0171
-27.6308
-1.8606
10
3.5139
1.8968
0.5736
1.7279
4.943
30.6695
-0.3531
-0.3568
-0.3021
0.0157
-0.1051
-0.0959
1.2286
0.6982
0.4583
0.1143
0.0419
0.0537
0.1908
0.0275
0.179
14.9799
-33.2478
-3.222
11
2.2552
1.0079
-0.4258
1.3061
1.048
1.9484
-0.0736
-0.0351
0.0222
0.0055
0.0525
0.0457
0.0706
0.027
0.0211
0.0565
0.0135
-0.0237
0.0833
0.0264
0.0239
-21.4087
-19.286
-0.2885
12
6.1005
0.7028
2.4156
3.2939
-7.5221
20.2434
-0.0607
-0.2916
0.6745
0.5536
0.199
0.2962
-1.4624
-1.037
-0.1383
0.1262
0.127
-0.0094
0.2501
-0.1218
0.1997
-33.567
-13.1189
2.401
13
1.9399
0.9114
-0.0836
1.1397
0.5855
2.1787
-0.0393
0.0134
-0.093
0.0766
-0.0435
-0.1188
0.0709
-0.0451
0.0828
0.0359
-0.0068
-0.0048
0.0862
0.0223
0.0574
-24.8706
-26.3263
-23.8486
14
7.5091
-2.9009
0.7255
2.7953
-6.388
22.6817
0.1045
0.4351
-0.4852
-0.391
0.0091
0.2418
1.3355
-0.8819
-0.1136
0.0939
-0.0611
0.0265
0.2578
-0.0527
0.1566
-37.958
-32.2283
-22.8471
15
5.2089
-0.7939
-0.2632
3.8903
-1.0923
1.7503
0.1026
0.3462
0.2277
-0.1386
-0.0404
0.0564
-0.0349
-0.0037
-0.0622
0.0397
-0.0046
-0.003
0.1154
0.0164
0.043
-1.5508
-17.6404
-24.3145
16
8.4115
5.8844
-2.1423
4.5299
1.3968
39.9139
-0.0465
-0.2103
-0.3182
-0.1863
-0.3099
-0.59
-1.1986
1.2561
0.3565
0.0891
0.0791
0.1598
0.2968
0.3832
0.8191
10.6808
-11.525
-26.5984
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
2 - 110
2
X-RAY DIFFRACTION
2
B
5 - 18
3
X-RAY DIFFRACTION
3
C
2 - 110
4
X-RAY DIFFRACTION
4
D
5 - 18
5
X-RAY DIFFRACTION
5
E
-1 - 111
6
X-RAY DIFFRACTION
6
F
5 - 18
7
X-RAY DIFFRACTION
7
G
2 - 110
8
X-RAY DIFFRACTION
8
H
5 - 18
9
X-RAY DIFFRACTION
9
I
2 - 111
10
X-RAY DIFFRACTION
10
J
5 - 18
11
X-RAY DIFFRACTION
11
K
2 - 110
12
X-RAY DIFFRACTION
12
L
5 - 18
13
X-RAY DIFFRACTION
13
M
2 - 111
14
X-RAY DIFFRACTION
14
N
5 - 18
15
X-RAY DIFFRACTION
15
O
-1 - 110
16
X-RAY DIFFRACTION
16
P
5 - 18
+
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