Histidinetriadnucleotide-bindingprotein1 / Adenosine 5'-monophosphoramidase / Protein kinase C inhibitor 1 / Protein kinase C-interacting ...Adenosine 5'-monophosphoramidase / Protein kinase C inhibitor 1 / Protein kinase C-interacting protein 1 / PKCI-1
Mass: 13823.931 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: HINT1, HINT, PKCI1, PRKCNH1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P49773, Hydrolases
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.9→19.22 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.949 / SU B: 3.181 / SU ML: 0.094 / Cross valid method: THROUGHOUT / ESU R: 0.151 / ESU R Free: 0.131 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.19
910
4.973 %
Rwork
0.1544
17388
-
all
0.156
-
-
obs
-
18298
99.381 %
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: 14.134 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.89 Å2
-0 Å2
-0.4 Å2
2-
-
-0.491 Å2
0 Å2
3-
-
-
-1.315 Å2
Refinement step
Cycle: LAST / Resolution: 1.9→19.22 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1762
0
35
267
2064
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.008
0.012
1984
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.016
1866
X-RAY DIFFRACTION
r_angle_refined_deg
1.461
1.65
2702
X-RAY DIFFRACTION
r_angle_other_deg
0.505
1.598
4340
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.422
5
255
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
5.238
5
12
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.792
10
347
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
16.604
10
83
X-RAY DIFFRACTION
r_chiral_restr
0.075
0.2
284
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
2342
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
423
X-RAY DIFFRACTION
r_nbd_refined
0.241
0.2
395
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.196
0.2
1775
X-RAY DIFFRACTION
r_nbtor_refined
0.17
0.2
978
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.082
0.2
1004
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.17
0.2
144
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.094
0.2
15
X-RAY DIFFRACTION
r_nbd_other
0.136
0.2
45
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.159
0.2
31
X-RAY DIFFRACTION
r_mcbond_it
1.272
1.367
984
X-RAY DIFFRACTION
r_mcbond_other
1.27
1.366
983
X-RAY DIFFRACTION
r_mcangle_it
1.964
2.449
1251
X-RAY DIFFRACTION
r_mcangle_other
1.964
2.448
1252
X-RAY DIFFRACTION
r_scbond_it
1.883
1.588
1000
X-RAY DIFFRACTION
r_scbond_other
1.882
1.587
1000
X-RAY DIFFRACTION
r_scangle_it
3.08
2.81
1451
X-RAY DIFFRACTION
r_scangle_other
3.079
2.809
1452
X-RAY DIFFRACTION
r_lrange_it
4.735
16.536
2323
X-RAY DIFFRACTION
r_lrange_other
4.487
13.658
2250
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.9-1.949
0.215
56
0.197
1249
X-RAY DIFFRACTION
98.7141
1.949-2.002
0.188
63
0.183
1242
X-RAY DIFFRACTION
99.5423
2.002-2.059
0.232
70
0.161
1188
X-RAY DIFFRACTION
99.8413
2.059-2.122
0.177
63
0.153
1163
X-RAY DIFFRACTION
99.8371
2.122-2.19
0.202
66
0.141
1147
X-RAY DIFFRACTION
100
2.19-2.266
0.196
47
0.15
1112
X-RAY DIFFRACTION
100
2.266-2.35
0.222
61
0.138
1051
X-RAY DIFFRACTION
99.8205
2.35-2.445
0.197
60
0.145
1022
X-RAY DIFFRACTION
100
2.445-2.552
0.157
55
0.155
987
X-RAY DIFFRACTION
99.7129
2.552-2.674
0.217
50
0.164
941
X-RAY DIFFRACTION
100
2.674-2.816
0.212
47
0.158
895
X-RAY DIFFRACTION
99.7881
2.816-2.982
0.247
54
0.154
823
X-RAY DIFFRACTION
99.4331
2.982-3.183
0.213
36
0.164
822
X-RAY DIFFRACTION
99.8836
3.183-3.43
0.147
40
0.144
747
X-RAY DIFFRACTION
99.2434
3.43-3.746
0.197
23
0.144
704
X-RAY DIFFRACTION
99.4528
3.746-4.168
0.234
18
0.141
646
X-RAY DIFFRACTION
98.3704
4.168-4.775
0.117
35
0.122
535
X-RAY DIFFRACTION
97.4359
4.775-5.76
0.175
28
0.162
489
X-RAY DIFFRACTION
99.2322
5.76-7.804
0.253
17
0.193
391
X-RAY DIFFRACTION
99.7555
7.804-19.22
0.156
21
0.196
234
X-RAY DIFFRACTION
96.2264
+
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