Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: GLY / Beg label comp-ID: GLY / End auth comp-ID: GLU / End label comp-ID: GLU / Auth seq-ID: 0 - 587 / Label seq-ID: 2 - 589
Dom-ID
Auth asym-ID
Label asym-ID
1
A
A
2
B
B
NCS ensembles : (Details: Local NCS retraints between domains: 1 2)
-
Components
#1: Protein
FADdependentenzyme
Mass: 68691.469 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli (E. coli)
Method to determine structure: SAD / Resolution: 2.2→49.3 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.917 / SU B: 7.582 / SU ML: 0.185 / Cross valid method: FREE R-VALUE / ESU R: 0.34 / ESU R Free: 0.234 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2552
3243
5.073 %
Rwork
0.2136
60683
-
all
0.216
-
-
obs
-
63926
98.607 %
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: 38.326 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.256 Å2
0 Å2
-0 Å2
2-
-
-1.054 Å2
0 Å2
3-
-
-
-0.202 Å2
Refinement step
Cycle: LAST / Resolution: 2.2→49.3 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
9529
0
116
498
10143
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.013
9919
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
9017
X-RAY DIFFRACTION
r_angle_refined_deg
1.498
1.646
13472
X-RAY DIFFRACTION
r_angle_other_deg
1.275
1.581
20846
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.463
5
1171
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.213
23.98
510
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.039
15
1666
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.984
15
32
X-RAY DIFFRACTION
r_chiral_restr
0.075
0.2
1234
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
11212
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
2310
X-RAY DIFFRACTION
r_nbd_refined
0.198
0.2
1995
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.182
0.2
8458
X-RAY DIFFRACTION
r_nbtor_refined
0.173
0.2
4710
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.075
0.2
4556
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.176
0.2
532
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.049
0.2
1
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.311
0.2
16
X-RAY DIFFRACTION
r_nbd_other
0.268
0.2
38
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.155
0.2
15
X-RAY DIFFRACTION
r_mcbond_it
3.102
3.89
4693
X-RAY DIFFRACTION
r_mcbond_other
3.101
3.889
4692
X-RAY DIFFRACTION
r_mcangle_it
4.651
5.825
5861
X-RAY DIFFRACTION
r_mcangle_other
4.651
5.825
5862
X-RAY DIFFRACTION
r_scbond_it
3.219
4.199
5226
X-RAY DIFFRACTION
r_scbond_other
3.215
4.198
5215
X-RAY DIFFRACTION
r_scangle_it
5.052
6.166
7611
X-RAY DIFFRACTION
r_scangle_other
5.046
6.164
7600
X-RAY DIFFRACTION
r_lrange_it
7.204
44.128
11455
X-RAY DIFFRACTION
r_lrange_other
7.199
44.071
11373
X-RAY DIFFRACTION
r_ncsr_local_group_1
0.036
0.05
20153
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
0.03637
0.05009
1
2
B
X-RAY DIFFRACTION
Localncs
0.03637
0.05009
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.2-2.253
0.335
216
0.296
4385
X-RAY DIFFRACTION
97.2933
2.253-2.314
0.334
227
0.279
4289
X-RAY DIFFRACTION
97.8124
2.314-2.381
0.323
233
0.261
4132
X-RAY DIFFRACTION
97.9358
2.381-2.455
0.295
205
0.253
4119
X-RAY DIFFRACTION
98.2058
2.455-2.535
0.317
229
0.249
3887
X-RAY DIFFRACTION
98.2808
2.535-2.624
0.324
218
0.241
3843
X-RAY DIFFRACTION
98.4724
2.624-2.723
0.301
203
0.248
3699
X-RAY DIFFRACTION
98.635
2.723-2.834
0.31
195
0.229
3564
X-RAY DIFFRACTION
98.7651
2.834-2.96
0.283
167
0.229
3454
X-RAY DIFFRACTION
98.5843
2.96-3.104
0.288
184
0.237
3278
X-RAY DIFFRACTION
98.4922
3.104-3.272
0.298
157
0.249
3157
X-RAY DIFFRACTION
99.2513
3.272-3.47
0.264
180
0.236
2967
X-RAY DIFFRACTION
99.3058
3.47-3.709
0.235
144
0.222
2817
X-RAY DIFFRACTION
98.8978
3.709-4.006
0.231
148
0.197
2640
X-RAY DIFFRACTION
99.5714
4.006-4.387
0.206
125
0.162
2425
X-RAY DIFFRACTION
99.2604
4.387-4.903
0.208
118
0.153
2216
X-RAY DIFFRACTION
99.4461
4.903-5.659
0.18
98
0.161
1980
X-RAY DIFFRACTION
99.5688
5.659-6.923
0.192
79
0.179
1704
X-RAY DIFFRACTION
99.6089
6.923-9.76
0.144
80
0.153
1336
X-RAY DIFFRACTION
99.7886
9.76-49.3
0.312
37
0.22
792
X-RAY DIFFRACTION
97.7594
+
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