- PDB-1o50: Crystal structure of a cbs domain-containing protein (tm0935) fro... -
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基本情報
登録情報
データベース: PDB / ID: 1o50
タイトル
Crystal structure of a cbs domain-containing protein (tm0935) from thermotoga maritima at 1.87 A resolution
要素
CBS domain-containing predicted protein TM0935
キーワード
TRANSFERASE / Cbs-domain pair fold / structural genomics / Joint Center for Structural Genomics / JCSG / Protein Structure Initiative / PSI
機能・相同性
CBS-domain / CBS-domain / Domain in cystathionine beta-synthase and other proteins. / CBS domain / CBS domain / CBS domain profile. / Roll / Alpha Beta / Uncharacterized protein
構造決定の手法: 多波長異常分散 / 解像度: 1.87→31.43 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.938 / SU B: 8.887 / SU ML: 0.132 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: ISOTROPIC / 交差検証法: THROUGHOUT / ESU R: 0.135 / ESU R Free: 0.145 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: 1. ADDITIONAL N-TERMINAL HIS-TAG RESIDUES INDICATED BY CONTINUOUS BUT UNINTERPRETABLE DENSITY, AND WAS MODELED BY WATERS. 2. PROMINENT DENSITY AT MISSING RESIDUE A70 WAS MODELED AS WATER ...詳細: 1. ADDITIONAL N-TERMINAL HIS-TAG RESIDUES INDICATED BY CONTINUOUS BUT UNINTERPRETABLE DENSITY, AND WAS MODELED BY WATERS. 2. PROMINENT DENSITY AT MISSING RESIDUE A70 WAS MODELED AS WATER CHAIN. 3. PROMINENT CONTINUOUS DENSITY AROUND RESIDUE A29 WAS MODELED AS WATER CHAIN. 4. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
反射数
%反射
Selection details
Rfree
0.25495
813
5.1 %
RANDOM
Rwork
0.19113
-
-
-
obs
0.19435
15161
99.41 %
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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: BABINET MODEL WITH MASK
原子変位パラメータ
Biso mean: 32.331 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.17 Å2
0 Å2
0 Å2
2-
-
-0.17 Å2
0 Å2
3-
-
-
0.34 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.87→31.43 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
1124
0
0
214
1338
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.018
0.022
1153
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
1108
X-RAY DIFFRACTION
r_angle_refined_deg
1.549
1.984
1558
X-RAY DIFFRACTION
r_angle_other_deg
0.882
3
2592
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.331
5
139
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.217
25.625
48
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.825
15
228
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
8.069
15
4
X-RAY DIFFRACTION
r_chiral_restr
0.1
0.2
186
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1219
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
192
X-RAY DIFFRACTION
r_nbd_refined
0.208
0.2
235
X-RAY DIFFRACTION
r_nbd_other
0.233
0.2
1271
X-RAY DIFFRACTION
r_nbtor_other
0.085
0.2
658
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.222
0.2
134
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.106
0.2
7
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.253
0.2
54
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.115
0.2
16
X-RAY DIFFRACTION
r_mcbond_it
0.799
1.5
708
X-RAY DIFFRACTION
r_mcangle_it
1.372
2
1163
X-RAY DIFFRACTION
r_scbond_it
2.123
3
445
X-RAY DIFFRACTION
r_scangle_it
3.409
4.5
395
LS精密化 シェル
解像度: 1.87→1.919 Å / Total num. of bins used: 20
Rfactor
反射数
%反射
Rfree
0.372
65
5.73 %
Rwork
0.339
1069
-
精密化 TLS
手法: refined / Origin x: 19.361 Å / Origin y: 6.083 Å / Origin z: 90.821 Å