Ens-ID: 1 / Beg auth comp-ID: MET / Beg label comp-ID: MET / End auth comp-ID: LEU / End label comp-ID: LEU / Auth seq-ID: 4 - 289 / Label seq-ID: 4 - 289
Dom-ID
Component-ID
Auth asym-ID
Label asym-ID
1
1
AAA
A
2
2
BBB
B
NCSアンサンブル: (詳細: Local NCS retraints between domains: 1 2)
温度: 291 K / 手法: マイクロバッチ法 詳細: Morpheus crystallisation kit condition C1; 40% v/v PEG 500* MME; 20% w/v PEG 20000. The crystal was incubated with 1mM mixture of cis (1R,2S,4R) and trans (1S,2R,4R) isomers of (+)-limonene ...詳細: Morpheus crystallisation kit condition C1; 40% v/v PEG 500* MME; 20% w/v PEG 20000. The crystal was incubated with 1mM mixture of cis (1R,2S,4R) and trans (1S,2R,4R) isomers of (+)-limonene oxide for 1 hour 20 mins to produce a halogenated product in the active site.
解像度: 1.49→51.263 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.959 / SU B: 2.108 / SU ML: 0.072 / 交差検証法: FREE R-VALUE / ESU R: 0.079 / ESU R Free: 0.083 / 詳細: Hydrogens have not been used
Rfactor
反射数
%反射
Rfree
0.2156
4702
5.013 %
Rwork
0.1779
89093
-
all
0.18
-
-
obs
-
93795
99.067 %
溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: BABINET MODEL PLUS MASK
原子変位パラメータ
Biso mean: 26.938 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.91 Å2
0 Å2
-0.937 Å2
2-
-
0.014 Å2
-0 Å2
3-
-
-
1.123 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.49→51.263 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
4822
0
79
432
5333
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.012
5393
X-RAY DIFFRACTION
r_angle_refined_deg
1.655
1.647
7372
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.999
5
682
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.286
22.431
288
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.396
15
1008
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.713
15
30
X-RAY DIFFRACTION
r_chiral_restr
0.116
0.2
685
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.02
4078
X-RAY DIFFRACTION
r_nbd_refined
0.225
0.2
2596
X-RAY DIFFRACTION
r_nbtor_refined
0.321
0.2
3624
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.156
0.2
369
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.256
0.2
99
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.199
0.2
36
X-RAY DIFFRACTION
r_mcbond_it
4.62
6.116
2440
X-RAY DIFFRACTION
r_mcangle_it
5.688
10.243
3073
X-RAY DIFFRACTION
r_scbond_it
7.027
7.414
2953
X-RAY DIFFRACTION
r_scangle_it
8.754
11.83
4246
X-RAY DIFFRACTION
r_lrange_it
9.207
45.75
23136
X-RAY DIFFRACTION
r_ncsr_local_group_1
0.123
0.05
9970
Refine LS restraints NCS
Ens-ID
Dom-ID
Auth asym-ID
Refine-ID
タイプ
Rms dev position (Å)
Weight position
1
1
AAA
X-RAY DIFFRACTION
Localncs
0.12328
0.05008
1
2
BBB
X-RAY DIFFRACTION
Localncs
0.12328
0.05008
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20