THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...THE CONSTRUCT 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: Asymmetric curved crystal / 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: 0.9765 Å / 相対比: 1
反射
解像度: 1.94→44.748 Å / Num. obs: 24784 / % possible obs: 99.6 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 18.988 Å2 / Rmerge(I) obs: 0.167 / Net I/σ(I): 12.54
反射 シェル
解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
1.94-2.01
0.799
2.6
17827
2431
1
97.7
2.01-2.09
0.694
4.1
23340
2459
1
100
2.09-2.18
0.574
5.4
27409
2353
1
100
2.18-2.3
0.515
6.8
28501
2548
1
98.7
2.3-2.44
0.348
8.1
28388
2407
1
100
2.44-2.63
0.301
9.6
29335
2511
1
100
2.63-2.9
0.2
13.2
29478
2525
1
100
2.9-3.31
0.128
18.4
28398
2443
1
100
3.31-4.17
0.093
25.1
27732
2527
1
99.9
4.17-44.748
0.064
30.6
28418
2580
1
99.8
-
位相決定
位相決定
手法: 分子置換
-
解析
ソフトウェア
名称
バージョン
分類
NB
REFMAC
5.5.0110
精密化
XSCALE
データスケーリング
PDB_EXTRACT
3.1
データ抽出
XDS
データ削減
精密化
構造決定の手法: 分子置換 / 解像度: 1.94→44.748 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.944 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 5.697 / SU ML: 0.084 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.122 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 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 RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORDS CONTAIN SUM OF TLS AND RESIDUAL U FACTORS. (4). WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. (5) ADENOSINE MONOPHOSPHATE (AMP) IS MODELED BASED ON CO-CRYSTALLIZATION CONDTION. (6). THE PRESENCE OF ZINC AND IRON WERE CONFIRMED BY X-RAY FLUORESCENCE EXCITATION AND WAVELENGTH SCANS. THE METAL IDENTITY AT THE INDIVIDUAL ZN AND FE SITES WAS BASED ON ANOMALOUS DIFFERENCE FOURIER MAP COMPARISONS WITH DATA COLLECTED ABOVE AND BELOW THE FOLLOWING K ABSORPTION EDGES: FE AND ZN. (7). AN 1,2-ETHANEDIOL (EDO) MOLECULE WAS MODELED BASED ON CRYO CONDITION. (8). PO4 ION WERE MODELED BASED ON THE ELECTRON DENSITY, COORDINATION GEOMETRY.
Rfactor
反射数
%反射
Selection details
Rfree
0.1916
1241
5 %
RANDOM
Rwork
0.1597
-
-
-
obs
0.1613
24761
99.62 %
-
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