SEQUENCE THE CONSTRUCT (RESIDUES 20-146) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. ...SEQUENCE THE CONSTRUCT (RESIDUES 20-146) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
モノクロメーター: Single crystal Si(111) bent monochromator (horizontal focusing) 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: 0.97864 Å / 相対比: 1
反射
解像度: 1.64→29.775 Å / Num. obs: 35714 / % possible obs: 98.4 % / 冗長度: 7.3 % / Biso Wilson estimate: 20.084 Å2 / Rmerge(I) obs: 0.094 / Rsym value: 0.094 / Net I/σ(I): 5.959
反射 シェル
Diffraction-ID: 1
解像度 (Å)
冗長度 (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
1.64-1.68
3.8
0.865
0.9
10044
2621
0.865
97.2
1.68-1.73
7
0.791
0.9
17773
2522
0.791
97.3
1.73-1.78
7.7
0.638
1.2
18925
2468
0.638
97.3
1.78-1.83
7.7
0.471
1.6
18383
2397
0.471
97.9
1.83-1.89
7.7
0.37
2
17900
2333
0.37
98
1.89-1.96
7.7
0.286
2.6
17369
2268
0.286
97.8
1.96-2.03
7.7
0.211
3.6
16885
2203
0.211
98.4
2.03-2.12
7.7
0.182
4
16179
2112
0.182
98.4
2.12-2.21
7.7
0.139
5.3
15687
2040
0.139
98.5
2.21-2.32
7.6
0.13
5.3
14767
1931
0.13
98.6
2.32-2.44
7.7
0.111
6.6
14123
1841
0.111
99
2.44-2.59
7.7
0.098
7.3
13473
1753
0.098
98.9
2.59-2.77
7.7
0.09
7.5
12690
1656
0.09
99.1
2.77-2.99
7.6
0.077
9
11886
1555
0.077
99.2
2.99-3.28
7.7
0.065
10.2
10850
1418
0.065
99.5
3.28-3.67
7.6
0.058
11.3
9912
1303
0.058
99.5
3.67-4.23
7.6
0.056
11.2
8638
1135
0.056
99.7
4.23-5.19
7.5
0.048
12.7
7350
976
0.048
99.7
5.19-7.33
7.4
0.06
10.9
5649
760
0.06
99.7
7.33-29.8
7.1
0.056
11.7
3014
422
0.056
97.9
-
位相決定
位相決定
手法: 単波長異常分散
-
解析
ソフトウェア
名称
バージョン
分類
NB
REFMAC
5.4.0069
精密化
PHENIX
精密化
SOLVE
位相決定
MolProbity
3beta29
モデル構築
SCALA
3.2.5
データスケーリング
PDB_EXTRACT
3.006
データ抽出
MOSFLM
データ削減
精密化
構造決定の手法: 単波長異常分散 / 解像度: 1.64→29.775 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.949 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 3.741 / SU ML: 0.065 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.096 / ESU R Free: 0.097 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). A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN ...詳細: (1). HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. (2). 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 TO ACCOUNT FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. (3). ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY. (4). ONE CITRATE (CIT) ION WAS MODELED BASED ON CRYSTALLIZATION AND CONCLUSIVE ELECTRON DENSITY. (5). RAMACHANDRAN OUTLIERS OF LYS 87 IN BOTH A AND B SUBUNITS ARE SUPPORTED BY ELECTRON DENSITY.
Rfactor
反射数
%反射
Selection details
Rfree
0.209
1784
5 %
RANDOM
Rwork
0.172
-
-
-
obs
0.174
35686
98.15 %
-
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: MASK