Beg auth comp-ID: PRO / Beg label comp-ID: PRO / End auth comp-ID: ILE / End label comp-ID: ILE / Auth asym-ID: A / Label asym-ID: A / Auth seq-ID: 11 - 119 / Label seq-ID: 11 - 119
Dom-ID
Component-ID
Ens-ID
1
1
1
2
1
1
3
2
2
4
2
2
5
3
3
6
3
3
NCS ensembles :
ID
Details
1
LocalNCSretraintsbetweendomains: 12
2
LocalNCSretraintsbetweendomains: 34
3
LocalNCSretraintsbetweendomains: 56
-
Components
#1: Protein
Protein2A / P2A
Mass: 14469.345 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Details: L64M, L109M mutant / Source: (gene. exp.) Aichi virus A846/88 / Strain: Human/A846/88/1989 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: O91464
Method to determine structure: SAD / Resolution: 1.74→41.67 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.946 / SU B: 4.831 / SU ML: 0.073 / Cross valid method: THROUGHOUT / ESU R: 0.105 / ESU R Free: 0.1 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2181
2113
5.082 %
Rwork
0.1977
39465
-
all
0.199
-
-
obs
-
41578
98.61 %
Solvent computation
Ion probe radii: 0.7 Å / Shrinkage radii: 0.7 Å / VDW probe radii: 1 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 29.109 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.122 Å2
0 Å2
-0 Å2
2-
-
-0.753 Å2
0 Å2
3-
-
-
0.631 Å2
Refinement step
Cycle: LAST / Resolution: 1.74→41.67 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2476
0
0
106
2582
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.012
2571
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
2324
X-RAY DIFFRACTION
r_angle_refined_deg
1.329
1.633
3520
X-RAY DIFFRACTION
r_angle_other_deg
0.441
1.572
5435
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.085
5
329
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
14.903
13.6
25
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.649
10.112
403
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
14.556
10
97
X-RAY DIFFRACTION
r_chiral_restr
0.068
0.2
397
X-RAY DIFFRACTION
r_chiral_restr_other
0.009
0.2
1
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
2923
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
493
X-RAY DIFFRACTION
r_nbd_refined
0.201
0.2
380
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.186
0.2
2015
X-RAY DIFFRACTION
r_nbtor_refined
0.175
0.2
1257
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.08
0.2
1309
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.118
0.2
118
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.183
0.2
14
X-RAY DIFFRACTION
r_nbd_other
0.219
0.2
61
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.177
0.2
15
X-RAY DIFFRACTION
r_mcbond_it
1.934
2.29
1292
X-RAY DIFFRACTION
r_mcbond_other
1.934
2.29
1292
X-RAY DIFFRACTION
r_mcangle_it
2.988
3.411
1611
X-RAY DIFFRACTION
r_mcangle_other
2.987
3.414
1612
X-RAY DIFFRACTION
r_scbond_it
2.37
2.493
1279
X-RAY DIFFRACTION
r_scbond_other
2.37
2.495
1280
X-RAY DIFFRACTION
r_scangle_it
3.557
3.664
1903
X-RAY DIFFRACTION
r_scangle_other
3.556
3.666
1904
X-RAY DIFFRACTION
r_lrange_it
5.64
35.367
2786
X-RAY DIFFRACTION
r_lrange_other
5.615
35.301
2770
X-RAY DIFFRACTION
r_ncsr_local_group_1
0.098
0.05
3382
X-RAY DIFFRACTION
r_ncsr_local_group_2
0.11
0.05
2958
X-RAY DIFFRACTION
r_ncsr_local_group_3
0.124
0.05
2998
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
0.09772
0.05009
1
2
A
X-RAY DIFFRACTION
Localncs
0.09772
0.05009
2
3
A
X-RAY DIFFRACTION
Localncs
0.11047
0.05008
2
4
A
X-RAY DIFFRACTION
Localncs
0.11047
0.05008
3
5
A
X-RAY DIFFRACTION
Localncs
0.12427
0.05008
3
6
A
X-RAY DIFFRACTION
Localncs
0.12427
0.05008
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.74-1.785
0.307
153
0.306
2883
X-RAY DIFFRACTION
99.77
1.785-1.834
0.333
145
0.278
2878
X-RAY DIFFRACTION
99.9009
1.834-1.887
0.254
160
0.253
2729
X-RAY DIFFRACTION
99.6894
1.887-1.945
0.242
130
0.232
2705
X-RAY DIFFRACTION
99.6835
1.945-2.009
0.241
137
0.217
2574
X-RAY DIFFRACTION
99.6691
2.009-2.079
0.196
146
0.202
2510
X-RAY DIFFRACTION
99.5502
2.079-2.157
0.23
124
0.197
2433
X-RAY DIFFRACTION
99.5716
2.157-2.245
0.214
117
0.191
2355
X-RAY DIFFRACTION
99.5971
2.245-2.345
0.213
125
0.184
2229
X-RAY DIFFRACTION
98.9491
2.345-2.459
0.219
109
0.176
2151
X-RAY DIFFRACTION
99.4281
2.459-2.591
0.182
99
0.175
2053
X-RAY DIFFRACTION
98.8516
2.591-2.748
0.239
107
0.189
1922
X-RAY DIFFRACTION
98.4474
2.748-2.936
0.21
105
0.204
1822
X-RAY DIFFRACTION
98.5174
2.936-3.17
0.206
80
0.214
1691
X-RAY DIFFRACTION
98.062
3.17-3.471
0.225
102
0.199
1536
X-RAY DIFFRACTION
96.8658
3.471-3.877
0.218
71
0.192
1414
X-RAY DIFFRACTION
96.8689
3.877-4.471
0.177
69
0.156
1240
X-RAY DIFFRACTION
95.9677
4.471-5.46
0.186
54
0.166
1067
X-RAY DIFFRACTION
95.3231
5.46-7.656
0.214
50
0.201
829
X-RAY DIFFRACTION
94.6179
7.656-41.67
0.278
30
0.247
445
X-RAY DIFFRACTION
83.7743
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
0.3087
-0.0339
0.2196
2.2952
0.9407
0.9009
0.0593
0.0072
-0.0247
0.0812
-0.0071
-0.1471
-0.0839
0.0222
-0.0522
0.0951
-0.0127
-0.0134
0.0055
-0.0057
0.0668
10.0609
6.6732
103.8906
2
1.5528
0.8682
-0.4542
1.0085
-0.185
0.2947
0.0405
-0.0658
0.008
0.0608
-0.0979
-0.0042
-0.0036
-0.0066
0.0574
0.0378
-0.0032
-0.0102
0.0292
-0.0016
0.0687
-7.625
-16.1135
105.573
3
0.7493
-0.9171
0.6318
1.3655
-1.0207
2.0057
0.0674
0.0076
0.0507
-0.1056
-0.0157
0.0446
0.0425
-0.0007
-0.0518
0.0786
0.0127
-0.0361
0.0097
0.0024
0.0755
46.6352
9.089
84.8159
Refinement TLS group
Selection: ALL
+
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