Mass: 23550.391 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Antibody
ACPA1F2Fabfragment - lightchain
Mass: 23044.248 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
Mass: 971.051 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
Resolution: 2.85→36.219 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.877 / SU B: 30.017 / SU ML: 0.283 / Cross valid method: FREE R-VALUE / ESU R Free: 0.412 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2762
638
4.712 %
Rwork
0.2098
-
-
all
0.213
-
-
obs
-
13539
98.137 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parameters
Biso mean: 39.044 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.81 Å2
0 Å2
-0 Å2
2-
-
0.63 Å2
0 Å2
3-
-
-
0.18 Å2
Refinement step
Cycle: LAST / Resolution: 2.85→36.219 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3275
0
64
33
3372
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.004
0.013
3425
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
3009
X-RAY DIFFRACTION
r_angle_refined_deg
1.333
1.669
4660
X-RAY DIFFRACTION
r_angle_other_deg
1.122
1.593
7023
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
8.123
5
427
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.407
22.448
143
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.446
15
512
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.154
15
14
X-RAY DIFFRACTION
r_chiral_restr
0.044
0.2
467
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
3790
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
706
X-RAY DIFFRACTION
r_nbd_refined
0.185
0.2
489
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.174
0.2
2648
X-RAY DIFFRACTION
r_nbtor_refined
0.159
0.2
1588
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.078
0.2
1678
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.117
0.2
78
X-RAY DIFFRACTION
r_metal_ion_refined
0.107
0.2
5
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.267
0.2
18
X-RAY DIFFRACTION
r_nbd_other
0.273
0.2
21
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.118
0.2
2
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
0.112
0.2
3
X-RAY DIFFRACTION
r_mcbond_it
0.646
2.972
1726
X-RAY DIFFRACTION
r_mcbond_other
0.645
2.972
1725
X-RAY DIFFRACTION
r_mcangle_it
1.143
4.457
2147
X-RAY DIFFRACTION
r_mcangle_other
1.143
4.457
2148
X-RAY DIFFRACTION
r_scbond_it
0.656
3.049
1699
X-RAY DIFFRACTION
r_scbond_other
0.656
3.049
1700
X-RAY DIFFRACTION
r_scangle_it
1.045
4.544
2513
X-RAY DIFFRACTION
r_scangle_other
1.044
4.544
2514
X-RAY DIFFRACTION
r_lrange_it
2.348
33.489
3441
X-RAY DIFFRACTION
r_lrange_other
2.345
33.474
3440
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.85-2.924
0.357
54
0.259
939
X-RAY DIFFRACTION
98.6097
2.924-3.004
0.313
45
0.276
905
X-RAY DIFFRACTION
98.9583
3.004-3.091
0.252
44
0.251
916
X-RAY DIFFRACTION
99.4819
3.091-3.186
0.299
38
0.239
856
X-RAY DIFFRACTION
98.7845
3.186-3.29
0.444
38
0.242
851
X-RAY DIFFRACTION
98.8876
3.29-3.405
0.294
33
0.217
811
X-RAY DIFFRACTION
98.3683
3.405-3.533
0.276
46
0.217
793
X-RAY DIFFRACTION
98.5899
3.533-3.677
0.244
34
0.207
740
X-RAY DIFFRACTION
98.2234
3.677-3.84
0.27
35
0.21
732
X-RAY DIFFRACTION
98.3333
3.84-4.027
0.358
41
0.212
700
X-RAY DIFFRACTION
98.2759
4.027-4.244
0.267
25
0.19
675
X-RAY DIFFRACTION
98.3146
4.244-4.501
0.199
35
0.173
630
X-RAY DIFFRACTION
98.8113
4.501-4.81
0.21
32
0.157
604
X-RAY DIFFRACTION
97.6959
4.81-5.194
0.252
33
0.172
535
X-RAY DIFFRACTION
97.7625
5.194-5.686
0.312
27
0.201
516
X-RAY DIFFRACTION
97.4865
5.686-6.352
0.249
19
0.211
462
X-RAY DIFFRACTION
96.3928
6.352-7.326
0.398
19
0.196
416
X-RAY DIFFRACTION
97.0982
7.326-8.949
0.221
15
0.175
373
X-RAY DIFFRACTION
97.2431
8.949-12.557
0.226
15
0.205
276
X-RAY DIFFRACTION
94.7883
12.557-36.219
0.342
10
0.334
171
X-RAY DIFFRACTION
90.5
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
0.6819
-0.1361
1.0985
0.043
-0.2322
1.7948
0.0507
0.1869
-0.0849
-0.0024
0.0156
-0.0066
0.0835
0.2751
-0.0663
0.2018
0.0112
0.0845
0.257
-0.0553
0.254
26.0732
14.9513
23.9391
2
0.62
-0.2441
-0.1323
4.3543
-0.5282
0.7875
-0.0258
-0.0073
0.0424
0.0341
-0.0094
0.2153
-0.1051
-0.1294
0.0352
0.0272
-0.0068
-0.0274
0.1162
0.0208
0.0692
5.835
40.459
15.7579
3
0.3634
-0.6874
0.115
2.982
0.2337
0.173
-0.0461
-0.0206
-0.0247
-0.1862
0.0238
0.0238
-0.0754
-0.0074
0.0224
0.059
0.0021
0.0327
0.0407
0.0273
0.1009
21.6387
43.9806
12.7694
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
ALL
BBB
597 - 605
2
X-RAY DIFFRACTION
2
ALL
HHH
1 - 230
3
X-RAY DIFFRACTION
3
ALL
LLL
1 - 212
+
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