Mass: 28507.256 Da / Num. of mol.: 1 / Mutation: T168A, T283A Source method: isolated from a genetically manipulated source Details: the first amino acid has number 70, numbering is the same as in 4I07 and 8CC2 Source: (gene. exp.) Schistosoma mansoni (invertebrata) / Gene: cb1.1, Smp_103610 / Plasmid: pPICZ(alpha) A / Production host: Komagataella pastoris (fungus) / Strain (production host): X-33 / References: UniProt: Q8MNY2
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.6→45.292 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.958 / SU B: 2.11 / SU ML: 0.069 / Cross valid method: THROUGHOUT / ESU R: 0.088 / ESU R Free: 0.089 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1937
1601
5 %
Rwork
0.1597
30418
-
all
0.161
-
-
obs
-
32019
99.392 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 17.476 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.135 Å2
-0 Å2
0 Å2
2-
-
0.28 Å2
0 Å2
3-
-
-
-0.146 Å2
Refinement step
Cycle: LAST / Resolution: 1.6→45.292 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1995
0
46
261
2302
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.013
0.013
2200
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.018
1983
X-RAY DIFFRACTION
r_angle_refined_deg
1.703
1.677
2982
X-RAY DIFFRACTION
r_angle_other_deg
1.485
1.626
4640
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.644
5
273
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
29.944
22.342
111
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.936
15
381
X-RAY DIFFRACTION
r_dihedral_angle_other_3_deg
11.228
15
1
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.199
15
13
X-RAY DIFFRACTION
r_chiral_restr
0.092
0.2
278
X-RAY DIFFRACTION
r_gen_planes_refined
0.011
0.02
2493
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
469
X-RAY DIFFRACTION
r_nbd_refined
0.203
0.2
438
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.186
0.2
1850
X-RAY DIFFRACTION
r_nbtor_refined
0.171
0.2
1055
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.081
0.2
921
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.175
0.2
178
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.211
0.2
1
X-RAY DIFFRACTION
r_metal_ion_refined
0.08
0.2
3
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.144
0.2
11
X-RAY DIFFRACTION
r_nbd_other
0.193
0.2
61
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.205
0.2
17
X-RAY DIFFRACTION
r_mcbond_it
1.431
1.539
1062
X-RAY DIFFRACTION
r_mcbond_other
1.423
1.538
1061
X-RAY DIFFRACTION
r_mcangle_it
2.122
2.303
1339
X-RAY DIFFRACTION
r_mcangle_other
2.124
2.304
1340
X-RAY DIFFRACTION
r_scbond_it
2.781
1.913
1138
X-RAY DIFFRACTION
r_scbond_other
2.78
1.915
1139
X-RAY DIFFRACTION
r_scangle_it
4.292
2.726
1641
X-RAY DIFFRACTION
r_scangle_other
4.29
2.728
1642
X-RAY DIFFRACTION
r_lrange_it
5.214
19.062
2615
X-RAY DIFFRACTION
r_lrange_other
5.117
18.61
2551
LS refinement shell
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Rfactor all
Num. reflection all
Fsc free
Fsc work
% reflection obs (%)
WRfactor Rwork
1.6-1.642
0.374
112
0.317
2121
0.319
2361
0.717
0.731
94.5786
0.315
1.642-1.686
0.319
111
0.294
2103
0.295
2253
0.755
0.79
98.269
0.287
1.686-1.735
0.275
111
0.249
2121
0.25
2235
0.843
0.853
99.8658
0.242
1.735-1.789
0.229
107
0.208
2024
0.209
2133
0.903
0.904
99.9062
0.197
1.789-1.847
0.211
105
0.18
2007
0.181
2113
0.931
0.934
99.9527
0.163
1.847-1.912
0.22
101
0.168
1912
0.171
2015
0.921
0.939
99.9007
0.148
1.912-1.984
0.186
98
0.151
1867
0.153
1966
0.957
0.954
99.9491
0.133
1.984-2.065
0.206
95
0.148
1810
0.151
1907
0.943
0.96
99.8951
0.13
2.065-2.156
0.194
90
0.137
1704
0.14
1794
0.954
0.968
100
0.119
2.156-2.261
0.176
87
0.134
1655
0.136
1743
0.961
0.969
99.9426
0.116
2.261-2.383
0.18
84
0.124
1586
0.127
1672
0.961
0.97
99.8804
0.107
2.383-2.527
0.198
78
0.127
1497
0.131
1577
0.957
0.971
99.8732
0.11
2.527-2.701
0.219
74
0.131
1399
0.135
1473
0.953
0.97
100
0.114
2.701-2.917
0.17
70
0.14
1323
0.141
1393
0.96
0.969
100
0.125
2.917-3.194
0.162
64
0.15
1218
0.151
1285
0.967
0.968
99.7665
0.139
3.194-3.569
0.178
59
0.146
1118
0.147
1177
0.967
0.971
100
0.139
3.569-4.117
0.129
52
0.131
996
0.131
1048
0.981
0.981
100
0.131
4.117-5.031
0.122
45
0.132
849
0.132
898
0.986
0.984
99.5546
0.138
5.031-7.072
0.187
36
0.205
680
0.204
716
0.966
0.968
100
0.207
7.072-45.292
0.332
22
0.222
417
0.228
443
0.905
0.943
99.0971
0.239
+
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