- PDB-3nc5: CYP134A1 structure with an open substrate binding loop -
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基本情報
登録情報
データベース: PDB / ID: 3nc5
タイトル
CYP134A1 structure with an open substrate binding loop
要素
Cytochrome P450 cypX
キーワード
OXIDOREDUCTASE / Cytochrome P450 Oxidase / Haem Protein
機能・相同性
機能・相同性情報
pulcherriminic acid synthase / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced iron-sulfur protein as one donor, and incorporation of one atom of oxygen / pigment biosynthetic process / iron ion binding / heme binding 類似検索 - 分子機能
モノクロメーター: SI(111) / プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 1 Å / 相対比: 1
反射
解像度: 2.9→40.62 Å / Num. obs: 21929 / % possible obs: 95.8 % / Observed criterion σ(I): 3 / 冗長度: 3.9 % / Biso Wilson estimate: 68.5 Å2 / Rmerge(I) obs: 0.12 / Net I/σ(I): 9.1
反射 シェル
解像度: 2.9→2.975 Å / 冗長度: 4 % / Rmerge(I) obs: 0.34 / Mean I/σ(I) obs: 4.1 / Num. unique all: 1901 / % possible all: 90.3
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解析
ソフトウェア
名称
バージョン
分類
XDS
データスケーリング
SHARP
位相決定
REFMAC
5.5.0070
精密化
XDS
データ削減
XSCALE
データスケーリング
精密化
構造決定の手法: 単波長異常分散 / 解像度: 2.9→40.62 Å / Cor.coef. Fo:Fc: 0.921 / Cor.coef. Fo:Fc free: 0.858 / SU B: 39.311 / SU ML: 0.393 / 交差検証法: THROUGHOUT / ESU R Free: 0.491 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.30637
1091
5 %
RANDOM
Rwork
0.23093
-
-
-
obs
0.23468
21929
100 %
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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: 1.4 Å / 溶媒モデル: MASK
原子変位パラメータ
Biso mean: 58.319 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0 Å2
0 Å2
0 Å2
2-
-
0 Å2
0 Å2
3-
-
-
0 Å2
精密化ステップ
サイクル: LAST / 解像度: 2.9→40.62 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
6003
0
101
32
6136
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.022
6233
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.254
2.012
8468
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.093
5
751
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.634
24.075
292
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
17.186
15
1067
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.525
15
44
X-RAY DIFFRACTION
r_chiral_restr
0.087
0.2
940
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.021
4722
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
0.276
1.5
3784
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
0.536
2
6123
X-RAY DIFFRACTION
r_scbond_it
0.878
3
2449
X-RAY DIFFRACTION
r_scangle_it
1.479
4.5
2345
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
Refine LS restraints NCS
Dom-ID: 1 / Auth asym-ID: A / Refine-ID: X-RAY DIFFRACTION