Ens-ID: 1 / Beg auth comp-ID: PRO / Beg label comp-ID: PRO / End auth comp-ID: VAL / End label comp-ID: VAL / Auth seq-ID: 1 - 122 / Label seq-ID: 4 - 125
Dom-ID
Component-ID
Auth asym-ID
Label asym-ID
1
1
A
A
2
2
B
B
NCS ensembles : (Details: Local NCS retraints between domains: 1 2)
-
Components
#1: Protein
2Aprotein
Mass: 16542.729 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Ljunganvirus 1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q8JV21
Resolution: 1.73→50 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.954 / SU B: 5.003 / SU ML: 0.078 / Cross valid method: THROUGHOUT / ESU R: 0.109 / ESU R Free: 0.107 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2145
1448
5.249 %
Rwork
0.1803
26140
-
all
0.182
-
-
obs
-
27588
99.92 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.1 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 37.949 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.96 Å2
0 Å2
0 Å2
2-
-
-1.219 Å2
-0 Å2
3-
-
-
0.259 Å2
Refinement step
Cycle: LAST / Resolution: 1.73→50 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1961
0
0
104
2065
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.012
2031
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
1874
X-RAY DIFFRACTION
r_angle_refined_deg
1.19
1.621
2751
X-RAY DIFFRACTION
r_angle_other_deg
0.449
1.599
4365
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.909
5
258
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
11.613
15.556
18
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.554
10.144
348
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
15.818
10
74
X-RAY DIFFRACTION
r_chiral_restr
0.069
0.2
309
X-RAY DIFFRACTION
r_chiral_restr_other
0.01
0.2
1
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
2278
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
422
X-RAY DIFFRACTION
r_nbd_refined
0.198
0.2
353
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.185
0.2
1628
X-RAY DIFFRACTION
r_nbtor_refined
0.179
0.2
1012
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.077
0.2
1114
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.158
0.2
97
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.219
0.2
15
X-RAY DIFFRACTION
r_nbd_other
0.213
0.2
60
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.278
0.2
8
X-RAY DIFFRACTION
r_mcbond_it
3.741
2.829
1011
X-RAY DIFFRACTION
r_mcbond_other
3.725
2.829
1011
X-RAY DIFFRACTION
r_mcangle_it
5.086
4.214
1261
X-RAY DIFFRACTION
r_mcangle_other
5.086
4.218
1262
X-RAY DIFFRACTION
r_scbond_it
4.974
3.182
1020
X-RAY DIFFRACTION
r_scbond_other
4.971
3.184
1021
X-RAY DIFFRACTION
r_scangle_it
6.72
4.601
1485
X-RAY DIFFRACTION
r_scangle_other
6.718
4.604
1486
X-RAY DIFFRACTION
r_lrange_it
9.206
41.174
2286
X-RAY DIFFRACTION
r_lrange_other
9.214
41.01
2269
X-RAY DIFFRACTION
r_ncsr_local_group_1
0.111
0.05
3673
Refine LS restraints NCS
Ens-ID
Dom-ID
Auth asym-ID
Refine-ID
Type
Rms dev position (Å)
Weight position
1
1
A
X-RAY DIFFRACTION
Localncs
0.11125
0.05009
1
2
A
X-RAY DIFFRACTION
Localncs
0.11125
0.05009
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.73-1.775
0.276
109
0.283
1867
X-RAY DIFFRACTION
99.798
1.775-1.823
0.284
121
0.248
1839
X-RAY DIFFRACTION
99.8981
1.823-1.876
0.225
105
0.223
1781
X-RAY DIFFRACTION
99.947
1.876-1.934
0.21
102
0.198
1740
X-RAY DIFFRACTION
99.8915
1.934-1.997
0.239
87
0.196
1722
X-RAY DIFFRACTION
99.7794
1.997-2.067
0.224
84
0.189
1643
X-RAY DIFFRACTION
99.8843
2.067-2.145
0.222
88
0.182
1606
X-RAY DIFFRACTION
100
2.145-2.233
0.238
79
0.178
1539
X-RAY DIFFRACTION
99.9382
2.233-2.332
0.197
73
0.165
1505
X-RAY DIFFRACTION
100
2.332-2.445
0.23
68
0.163
1407
X-RAY DIFFRACTION
100
2.445-2.577
0.174
72
0.18
1342
X-RAY DIFFRACTION
100
2.577-2.733
0.232
75
0.175
1290
X-RAY DIFFRACTION
100
2.733-2.922
0.222
70
0.188
1208
X-RAY DIFFRACTION
100
2.922-3.155
0.209
73
0.198
1113
X-RAY DIFFRACTION
100
3.155-3.455
0.215
65
0.193
1054
X-RAY DIFFRACTION
99.9107
3.455-3.861
0.227
53
0.176
943
X-RAY DIFFRACTION
99.8997
3.861-4.454
0.222
47
0.149
857
X-RAY DIFFRACTION
100
4.454-5.447
0.143
34
0.159
739
X-RAY DIFFRACTION
100
5.447-7.666
0.318
26
0.194
588
X-RAY DIFFRACTION
99.8374
7.666-50
0.157
17
0.177
358
X-RAY DIFFRACTION
99.2063
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
1.1124
-0.413
-0.2167
3.3407
1.2544
1.9093
-0.0206
-0.0999
0.1363
0.0617
0.0102
-0.1589
-0.0809
0.0759
0.0104
0.0097
-0.0027
-0.0041
0.0131
-0.0016
0.0731
15.4069
2.0784
4.9527
2
2.4244
0.0431
-0.169
2.0507
0.3903
3.5838
0.0369
0.3819
0.0821
-0.286
-0.0156
-0.1071
-0.1642
0.0877
-0.0212
0.0481
0.0184
0.0205
0.1052
0.0276
0.0129
16.9106
-8.7517
-18.7993
Refinement TLS group
Selection: ALL
+
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