- PDB-4k3f: Crystal structure of a putative TonB-dependent receptor (PA5505) ... -
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IDまたはキーワード:
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基本情報
登録情報
データベース: PDB / ID: 4k3f
タイトル
Crystal structure of a putative TonB-dependent receptor (PA5505) from Pseudomonas aeruginosa PAO1 at 1.60 A resolution
要素
Probable TonB-dependent receptor
キーワード
TRANSPORT PROTEIN / Periplasmic methionine binding protein / NLPA lipoprotein / PF03180 family / Structural Genomics / Joint Center for Structural Genomics / JCSG / Protein Structure Initiative / PSI-BIOLOGY
THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY RESIDUES 22-260 OF THE TARGET SEQUENCE.
解像度: 1.6→29.135 Å / Num. obs: 32359 / % possible obs: 92.4 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 19.747 Å2 / Rmerge(I) obs: 0.056 / Net I/σ(I): 9.16
反射 シェル
Diffraction-ID: 1
解像度 (Å)
最高解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.6-1.66
0.467
1.9
11216
6048
92.1
1.66-1.72
0.396
2.3
9814
5320
93.3
1.72-1.8
0.298
3
10914
6029
93.4
1.8-1.9
0.231
3.9
10830
6052
91.6
1.9-2.02
0.159
5.6
11279
5967
94.5
2.02-2.17
0.105
8.2
10712
5667
93.8
2.17-2.39
0.074
10.3
10417
5811
91.6
2.39-2.73
0.059
13
11324
5838
94
2.73-3.44
0.04
17.8
10814
5764
91
3.44
0.025
26.4
11142
5655
88.9
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位相決定
位相決定
手法: 多波長異常分散
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解析
ソフトウェア
名称
バージョン
分類
NB
MolProbity
3beta29
モデル構築
PDB_EXTRACT
3.1
データ抽出
SHELX
位相決定
SHARP
位相決定
XSCALE
July4, 2012
データスケーリング
REFMAC
5.7.0032
精密化
XDS
データ削減
SHELXD
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 1.6→29.135 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.965 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 2.945 / SU ML: 0.055 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.079 / ESU R Free: 0.082 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 6. SULFATE ION (SO4) AND GLYCEROL (GOL) MOLECULES FROM THE CRYSTALLIZATION/CRYOPROTECTION SOLUTION ARE MODELED. 7. A SELENOMETHIONINE AMINO ACID IS BOUND TO THE PROTEIN. ANOMALOUS DIFFERENCE FOURIER MAP CONFIRMS THIS METHIONINE TO BE SELENOMETHIONINE.
Rfactor
反射数
%反射
Selection details
Rfree
0.1847
1641
5.1 %
RANDOM
Rwork
0.1506
-
-
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obs
0.1523
32319
97.07 %
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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: 1.2 Å / 溶媒モデル: BABINET MODEL WITH MASK