1,8-cineole 2-endo-monooxygenase / carbazole catabolic process / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen / iron ion binding / heme binding Similarity search - Function
Resolution: 1.554→34.995 Å / SU ML: 0.23 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 21.47 / Stereochemistry target values: ML Details: In the B subunit, the carboxyl group of Asp227 comes within covalent bonding distance of the hydroxyl group in Tyr101. The 2mFo-DFc map is continuous in this region. This observation is ...Details: In the B subunit, the carboxyl group of Asp227 comes within covalent bonding distance of the hydroxyl group in Tyr101. The 2mFo-DFc map is continuous in this region. This observation is likely due to an X-ray induced structural change and is not present in the A subunit
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2199
6849
5.03 %
RANDOM
Rwork
0.175
-
-
-
obs
0.1773
136107
98.96 %
-
all
-
136129
-
-
Solvent computation
Shrinkage radii: 0.73 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 49.24 Å2 / ksol: 0.382 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
0.6767 Å2
-0 Å2
-1.2643 Å2
2-
-
-0.8227 Å2
0 Å2
3-
-
-
0.146 Å2
Refinement step
Cycle: LAST / Resolution: 1.554→34.995 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6298
0
136
876
7310
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.006
6633
X-RAY DIFFRACTION
f_angle_d
1.121
9059
X-RAY DIFFRACTION
f_dihedral_angle_d
12.939
2420
X-RAY DIFFRACTION
f_chiral_restr
0.06
981
X-RAY DIFFRACTION
f_plane_restr
0.006
1166
LS refinement shell
Refine-ID: X-RAY DIFFRACTION
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Num. reflection obs
% reflection obs (%)
1.554-1.5717
0.3235
212
0.2511
3957
4169
92
1.5717-1.5902
0.3248
235
0.2416
4291
4526
100
1.5902-1.6096
0.3117
230
0.2349
4354
4584
100
1.6096-1.63
0.2946
216
0.2214
4302
4518
100
1.63-1.6514
0.2738
227
0.199
4338
4565
100
1.6514-1.674
0.2682
237
0.2005
4295
4532
100
1.674-1.698
0.2544
203
0.1938
4391
4594
100
1.698-1.7233
0.2478
250
0.1789
4269
4519
100
1.7233-1.7502
0.2551
194
0.1824
4328
4522
100
1.7502-1.7789
0.2441
223
0.1778
4306
4529
99
1.7789-1.8096
0.2613
212
0.1777
4349
4561
100
1.8096-1.8425
0.2264
262
0.1577
4288
4550
99
1.8425-1.8779
0.2104
213
0.1594
4348
4561
99
1.8779-1.9163
0.2251
246
0.1625
4306
4552
99
1.9163-1.9579
0.2355
197
0.1599
4305
4502
99
1.9579-2.0035
0.2344
246
0.1662
4291
4552
99
2.0035-2.0536
0.2123
239
0.1629
4325
4564
99
2.0536-2.1091
0.2095
252
0.1587
4251
4503
99
2.1091-2.1711
0.2129
256
0.1612
4277
4533
99
2.1711-2.2412
0.2119
232
0.1619
4349
4581
99
2.2412-2.3213
0.2183
207
0.1561
4324
4531
99
2.3213-2.4142
0.2131
228
0.1604
4274
4502
99
2.4142-2.5241
0.1934
225
0.1585
4361
4586
100
2.5241-2.6571
0.2179
249
0.1577
4352
4601
100
2.6571-2.8235
0.2021
244
0.1676
4313
4557
99
2.8235-3.0414
0.2176
217
0.1724
4369
4586
99
3.0414-3.3472
0.2083
244
0.1626
4314
4558
99
3.3472-3.8311
0.2062
227
0.1705
4293
4520
97
3.8311-4.8247
0.1851
210
0.166
4311
4521
98
4.8247-34.995
0.2267
216
0.2319
4427
4643
98
+
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